@MOLECULE ZINC01082070 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0051 -1.9448 -0.4502 C.3 1 <0> -0.1515 2 C2 -1.5309 -1.5531 -0.3324 C.3 1 <0> 0.0575 3 O1 -0.8041 -2.0953 -1.4369 O.3 1 <0> -0.3457 4 C3 0.5201 -1.8399 -1.4836 C.2 1 <0> 0.5338 5 O2 1.0426 -1.1743 -0.6091 O.2 1 <0> -0.4983 6 C4 1.3008 -2.3458 -2.5491 C.2 1 <0> -0.2282 7 C5 1.6082 -3.6541 -2.5777 C.2 1 <0> 0.1869 8 N1 2.3680 -4.1648 -3.5928 N.pl3 1 <0> -0.6325 9 C6 3.1505 -3.3434 -4.3594 C.2 1 <0> 0.2231 10 C7 2.9065 -2.0167 -4.4102 C.2 1 <0> -0.2772 11 C8 1.7647 -1.4130 -3.6289 C.3 1 <0> 0.0922 12 H1 2.0976 -0.4790 -3.1762 H 1 <0> 0.0932 13 C9 0.6168 -1.1272 -4.5626 C.ar 1 <0> -0.1237 14 C10 0.1670 0.1718 -4.7452 C.ar 1 <0> -0.0586 15 C11 -0.8918 0.3874 -5.6137 C.ar 1 <0> -0.1707 16 C12 -1.4599 -0.6918 -6.2641 C.ar 1 <0> 0.0937 17 N2 -1.0063 -1.9139 -6.0658 N.ar 1 <0> -0.4847 18 C13 0.0028 -2.1555 -5.2518 C.ar 1 <0> 0.1157 19 C14 3.7001 -1.1627 -5.1961 C.2 1 <0> 0.4046 20 O3 3.4639 0.0291 -5.2068 O.2 1 <0> -0.4649 21 C15 4.8368 -1.6979 -6.0236 C.3 1 <0> -0.1587 22 C16 4.5289 -3.1467 -6.4160 C.3 1 <0> -0.0353 23 H2 3.6362 -3.1752 -7.0408 H 1 <0> 0.0925 24 C17 4.2884 -3.9547 -5.1387 C.3 1 <0> -0.0893 25 C18 5.6960 -3.7251 -7.1738 C.ar 1 <0> -0.0820 26 C19 6.9384 -3.8062 -6.5731 C.ar 1 <0> -0.1142 27 C20 8.0089 -4.3367 -7.2683 C.ar 1 <0> -0.1167 28 C21 7.8371 -4.7866 -8.5640 C.ar 1 <0> -0.1187 29 C22 6.5945 -4.7064 -9.1644 C.ar 1 <0> -0.1166 30 C23 5.5229 -4.1798 -8.4677 C.ar 1 <0> -0.1108 31 C24 1.1123 -4.5637 -1.4832 C.3 1 <0> -0.1308 32 H3 -3.4124 -1.5512 -1.3815 H 1 <0> 0.0663 33 H4 -3.0939 -3.0312 -0.4453 H 1 <0> 0.0664 34 H5 -3.5594 -1.5312 0.3923 H 1 <0> 0.0801 35 H6 -1.4421 -0.4667 -0.3372 H 1 <0> 0.0674 36 H7 -1.1236 -1.9467 0.5989 H 1 <0> 0.0676 37 H8 2.3529 -5.1181 -3.7715 H 1 <0> 0.4211 38 H9 0.6303 0.9958 -4.2230 H 1 <0> 0.1326 39 H10 -1.2682 1.3860 -5.7798 H 1 <0> 0.1347 40 H11 -2.2851 -0.5323 -6.9424 H 1 <0> 0.1544 41 H12 0.3503 -3.1694 -5.1187 H 1 <0> 0.1424 42 H13 4.9498 -1.0926 -6.9230 H 1 <0> 0.1002 43 H14 5.7582 -1.6654 -5.4422 H 1 <0> 0.1033 44 H15 5.1919 -3.9461 -4.5289 H 1 <0> 0.1053 45 H16 4.0378 -4.9825 -5.4010 H 1 <0> 0.0945 46 H17 7.0726 -3.4547 -5.5608 H 1 <0> 0.1222 47 H18 8.9797 -4.3994 -6.7992 H 1 <0> 0.1233 48 H19 8.6736 -5.2005 -9.1074 H 1 <0> 0.1225 49 H20 6.4603 -5.0576 -10.1769 H 1 <0> 0.1236 50 H21 4.5513 -4.1206 -8.9355 H 1 <0> 0.1233 51 H22 0.1234 -4.9407 -1.7443 H 1 <0> 0.0965 52 H23 1.8010 -5.4004 -1.3663 H 1 <0> 0.0845 53 H24 1.0537 -4.0077 -0.5475 H 1 <0> 0.0841 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 35 1 7 2 36 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 11 1 12 6 7 2 13 7 8 1 14 7 31 1 15 8 9 1 16 8 37 1 17 9 24 1 18 9 10 2 19 10 11 1 20 10 19 1 21 11 12 1 22 11 13 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 38 1 27 15 16 ar 28 15 39 1 29 16 17 ar 30 16 40 1 31 17 18 ar 32 18 41 1 33 19 20 2 34 19 21 1 35 21 22 1 36 21 42 1 37 21 43 1 38 22 23 1 39 22 24 1 40 22 25 1 41 24 44 1 42 24 45 1 43 25 30 ar 44 25 26 ar 45 26 27 ar 46 26 46 1 47 27 28 ar 48 27 47 1 49 28 29 ar 50 28 48 1 51 29 30 ar 52 29 49 1 53 30 50 1 54 31 51 1 55 31 52 1 56 31 53 1 @MOLECULE ZINC01082071 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9400 1.3806 -0.5006 C.3 1 <0> -0.1523 2 C2 -0.7486 -0.1357 -0.4295 C.3 1 <0> 0.0631 3 O1 0.1150 -0.5570 -1.4872 O.3 1 <0> -0.3450 4 C3 0.3878 -1.8762 -1.5668 C.2 1 <0> 0.5211 5 O2 -0.0953 -2.6472 -0.7588 O.2 1 <0> -0.5206 6 C4 1.2355 -2.3627 -2.5893 C.2 1 <0> -0.2537 7 C5 1.6083 -3.6541 -2.5778 C.2 1 <0> 0.2349 8 N1 2.4213 -4.1491 -3.5588 N.pl3 1 <0> -0.6304 9 C6 2.5524 -3.4934 -4.7536 C.2 1 <0> 0.2139 10 C7 2.2150 -2.1908 -4.8609 C.2 1 <0> -0.2706 11 C8 1.6964 -1.4288 -3.6695 C.3 1 <0> 0.0857 12 H1 0.8614 -0.8006 -3.9799 H 1 <0> 0.0955 13 C9 2.7986 -0.5539 -3.1302 C.ar 1 <0> -0.1135 14 C10 2.6497 0.8245 -3.1003 C.ar 1 <0> -0.0468 15 C11 3.6898 1.5896 -2.5956 C.ar 1 <0> -0.1724 16 C12 4.8324 0.9576 -2.1422 C.ar 1 <0> 0.0900 17 N2 4.9394 -0.3558 -2.1863 N.ar 1 <0> -0.4872 18 C13 3.9679 -1.1154 -2.6541 C.ar 1 <0> 0.1041 19 C14 2.3295 -1.5103 -6.0858 C.2 1 <0> 0.4035 20 O3 2.0247 -0.3356 -6.1461 O.2 1 <0> -0.4612 21 C15 2.8227 -2.2096 -7.3230 C.3 1 <0> -0.1596 22 C16 2.4744 -3.6987 -7.2271 C.3 1 <0> -0.0336 23 H2 1.3915 -3.8205 -7.2024 H 1 <0> 0.0920 24 C17 3.0843 -4.2585 -5.9401 C.3 1 <0> -0.0908 25 C18 3.0389 -4.4284 -8.4187 C.ar 1 <0> -0.0826 26 C19 4.4019 -4.4256 -8.6488 C.ar 1 <0> -0.1138 27 C20 4.9197 -5.0950 -9.7419 C.ar 1 <0> -0.1165 28 C21 4.0745 -5.7675 -10.6046 C.ar 1 <0> -0.1183 29 C22 2.7115 -5.7710 -10.3740 C.ar 1 <0> -0.1168 30 C23 2.1941 -5.1052 -9.2785 C.ar 1 <0> -0.1109 31 C24 1.1271 -4.5622 -1.4756 C.3 1 <0> -0.1342 32 H3 0.0266 1.8740 -0.3988 H 1 <0> 0.0658 33 H4 -1.3842 1.6461 -1.4599 H 1 <0> 0.0666 34 H5 -1.5987 1.7019 0.3062 H 1 <0> 0.0788 35 H6 -0.3044 -0.4013 0.5298 H 1 <0> 0.0652 36 H7 -1.7152 -0.6291 -0.5313 H 1 <0> 0.0663 37 H8 2.9104 -4.9729 -3.4069 H 1 <0> 0.4220 38 H9 1.7452 1.2909 -3.4619 H 1 <0> 0.1342 39 H10 3.6084 2.6659 -2.5574 H 1 <0> 0.1335 40 H11 5.6472 1.5465 -1.7475 H 1 <0> 0.1529 41 H12 4.0897 -2.1884 -2.6695 H 1 <0> 0.1387 42 H13 2.3426 -1.7786 -8.2015 H 1 <0> 0.1009 43 H14 3.9035 -2.0923 -7.4019 H 1 <0> 0.1028 44 H15 4.1690 -4.1591 -5.9793 H 1 <0> 0.1037 45 H16 2.8200 -5.3113 -5.8412 H 1 <0> 0.0960 46 H17 5.0623 -3.9002 -7.9748 H 1 <0> 0.1224 47 H18 5.9846 -5.0922 -9.9220 H 1 <0> 0.1235 48 H19 4.4790 -6.2898 -11.4589 H 1 <0> 0.1226 49 H20 2.0511 -6.2961 -11.0482 H 1 <0> 0.1236 50 H21 1.1297 -5.1110 -9.0963 H 1 <0> 0.1231 51 H22 0.1354 -4.9407 -1.7236 H 1 <0> 0.0970 52 H23 1.8180 -5.3980 -1.3658 H 1 <0> 0.0660 53 H24 1.0797 -4.0047 -0.5402 H 1 <0> 0.1218 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 35 1 7 2 36 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 11 1 12 6 7 2 13 7 8 1 14 7 31 1 15 8 9 1 16 8 37 1 17 9 24 1 18 9 10 2 19 10 11 1 20 10 19 1 21 11 12 1 22 11 13 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 38 1 27 15 16 ar 28 15 39 1 29 16 17 ar 30 16 40 1 31 17 18 ar 32 18 41 1 33 19 20 2 34 19 21 1 35 21 22 1 36 21 42 1 37 21 43 1 38 22 23 1 39 22 24 1 40 22 25 1 41 24 44 1 42 24 45 1 43 25 30 ar 44 25 26 ar 45 26 27 ar 46 26 46 1 47 27 28 ar 48 27 47 1 49 28 29 ar 50 28 48 1 51 29 30 ar 52 29 49 1 53 30 50 1 54 31 51 1 55 31 52 1 56 31 53 1 @MOLECULE ZINC01082072 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0047 -1.9449 -0.4492 C.3 1 <0> -0.1515 2 C2 -1.5303 -1.5532 -0.3316 C.3 1 <0> 0.0575 3 O1 -0.8038 -2.0953 -1.4362 O.3 1 <0> -0.3457 4 C3 0.5204 -1.8400 -1.4832 C.2 1 <0> 0.5339 5 O2 1.0431 -1.1746 -0.6087 O.2 1 <0> -0.4983 6 C4 1.3009 -2.3458 -2.5488 C.2 1 <0> -0.2288 7 C5 1.6083 -3.6541 -2.5778 C.2 1 <0> 0.1875 8 N1 2.3669 -4.1651 -3.5936 N.pl3 1 <0> -0.6328 9 C6 3.1472 -3.3443 -4.3629 C.2 1 <0> 0.2235 10 C7 2.9083 -2.0166 -4.4082 C.2 1 <0> -0.2773 11 C8 1.7648 -1.4129 -3.6287 C.3 1 <0> 0.0924 12 H1 2.0965 -0.4784 -3.1762 H 1 <0> 0.0930 13 C9 0.6176 -1.1287 -4.5636 C.ar 1 <0> -0.1234 14 C10 0.1666 0.1697 -4.7473 C.ar 1 <0> -0.0585 15 C11 -0.8915 0.3839 -5.6169 C.ar 1 <0> -0.1706 16 C12 -1.4579 -0.6962 -6.2674 C.ar 1 <0> 0.0937 17 N2 -1.0033 -1.9177 -6.0681 N.ar 1 <0> -0.4848 18 C13 0.0053 -2.1579 -5.2530 C.ar 1 <0> 0.1153 19 C14 3.7121 -1.1607 -5.1814 C.2 1 <0> 0.4046 20 O3 3.4653 0.0288 -5.2058 O.2 1 <0> -0.4648 21 C15 4.8726 -1.6904 -5.9788 C.3 1 <0> -0.1588 22 C16 5.4151 -2.9495 -5.2945 C.3 1 <0> -0.0341 23 H2 5.7976 -2.6934 -4.3065 H 1 <0> 0.0923 24 C17 4.2728 -3.9586 -5.1578 C.3 1 <0> -0.0909 25 C18 6.5221 -3.5417 -6.1281 C.ar 1 <0> -0.0823 26 C19 6.2695 -3.9464 -7.4256 C.ar 1 <0> -0.1138 27 C20 7.2849 -4.4896 -8.1902 C.ar 1 <0> -0.1166 28 C21 8.5531 -4.6276 -7.6576 C.ar 1 <0> -0.1185 29 C22 8.8059 -4.2220 -6.3605 C.ar 1 <0> -0.1169 30 C23 7.7915 -3.6749 -5.5973 C.ar 1 <0> -0.1109 31 C24 1.1136 -4.5635 -1.4826 C.3 1 <0> -0.1308 32 H3 -3.4120 -1.5511 -1.3804 H 1 <0> 0.0663 33 H4 -3.0935 -3.0313 -0.4445 H 1 <0> 0.0664 34 H5 -3.5588 -1.5314 0.3934 H 1 <0> 0.0801 35 H6 -1.4415 -0.4668 -0.3363 H 1 <0> 0.0674 36 H7 -1.1230 -1.9470 0.5996 H 1 <0> 0.0676 37 H8 2.3524 -5.1186 -3.7710 H 1 <0> 0.4212 38 H9 0.6286 0.9945 -4.2249 H 1 <0> 0.1327 39 H10 -1.2687 1.3820 -5.7837 H 1 <0> 0.1347 40 H11 -2.2826 -0.5378 -6.9465 H 1 <0> 0.1545 41 H12 0.3538 -3.1714 -5.1192 H 1 <0> 0.1423 42 H13 4.5398 -1.9378 -6.9868 H 1 <0> 0.1028 43 H14 5.6569 -0.9350 -6.0272 H 1 <0> 0.1007 44 H15 4.6351 -4.8497 -4.6451 H 1 <0> 0.0960 45 H16 3.9100 -4.2327 -6.1485 H 1 <0> 0.1038 46 H17 5.2787 -3.8385 -7.8417 H 1 <0> 0.1224 47 H18 7.0874 -4.8064 -9.2036 H 1 <0> 0.1235 48 H19 9.3462 -5.0526 -8.2548 H 1 <0> 0.1225 49 H20 9.7966 -4.3302 -5.9443 H 1 <0> 0.1235 50 H21 7.9899 -3.3546 -4.5851 H 1 <0> 0.1232 51 H22 0.1246 -4.9407 -1.7426 H 1 <0> 0.0965 52 H23 1.8025 -5.4001 -1.3662 H 1 <0> 0.0845 53 H24 1.0560 -4.0074 -0.5469 H 1 <0> 0.0842 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 35 1 7 2 36 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 11 1 12 6 7 2 13 7 8 1 14 7 31 1 15 8 9 1 16 8 37 1 17 9 24 1 18 9 10 2 19 10 11 1 20 10 19 1 21 11 12 1 22 11 13 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 38 1 27 15 16 ar 28 15 39 1 29 16 17 ar 30 16 40 1 31 17 18 ar 32 18 41 1 33 19 20 2 34 19 21 1 35 21 22 1 36 21 42 1 37 21 43 1 38 22 23 1 39 22 24 1 40 22 25 1 41 24 44 1 42 24 45 1 43 25 30 ar 44 25 26 ar 45 26 27 ar 46 26 46 1 47 27 28 ar 48 27 47 1 49 28 29 ar 50 28 48 1 51 29 30 ar 52 29 49 1 53 30 50 1 54 31 51 1 55 31 52 1 56 31 53 1 @MOLECULE ZINC01082073 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9401 1.3802 -0.4996 C.3 1 <0> -0.1523 2 C2 -0.7486 -0.1362 -0.4288 C.3 1 <0> 0.0631 3 O1 0.1149 -0.5572 -1.4866 O.3 1 <0> -0.3449 4 C3 0.3878 -1.8764 -1.5664 C.2 1 <0> 0.5211 5 O2 -0.0952 -2.6475 -0.7585 O.2 1 <0> -0.5205 6 C4 1.2354 -2.3627 -2.5890 C.2 1 <0> -0.2532 7 C5 1.6082 -3.6541 -2.5777 C.2 1 <0> 0.2342 8 N1 2.4195 -4.1493 -3.5602 N.pl3 1 <0> -0.6301 9 C6 2.5466 -3.4940 -4.7556 C.2 1 <0> 0.2135 10 C7 2.2157 -2.1895 -4.8603 C.2 1 <0> -0.2705 11 C8 1.6962 -1.4285 -3.6691 C.3 1 <0> 0.0854 12 H1 0.8609 -0.8008 -3.9796 H 1 <0> 0.0956 13 C9 2.7974 -0.5528 -3.1291 C.ar 1 <0> -0.1138 14 C10 2.6475 0.8255 -3.0992 C.ar 1 <0> -0.0470 15 C11 3.6867 1.5913 -2.5939 C.ar 1 <0> -0.1724 16 C12 4.8296 0.9602 -2.1399 C.ar 1 <0> 0.0901 17 N2 4.9375 -0.3532 -2.1841 N.ar 1 <0> -0.4871 18 C13 3.9669 -1.1135 -2.6523 C.ar 1 <0> 0.1045 19 C14 2.3447 -1.5040 -6.0810 C.2 1 <0> 0.4035 20 O3 2.0228 -0.3341 -6.1452 O.2 1 <0> -0.4613 21 C15 2.8747 -2.1927 -7.3091 C.3 1 <0> -0.1594 22 C16 3.8212 -3.3187 -6.8799 C.3 1 <0> -0.0352 23 H2 4.6777 -2.8968 -6.3540 H 1 <0> 0.0924 24 C17 3.0594 -4.2637 -5.9475 C.3 1 <0> -0.0888 25 C18 4.2948 -4.0731 -8.0955 C.ar 1 <0> -0.0824 26 C19 3.3792 -4.6995 -8.9203 C.ar 1 <0> -0.1141 27 C20 3.8137 -5.3915 -10.0353 C.ar 1 <0> -0.1168 28 C21 5.1636 -5.4566 -10.3259 C.ar 1 <0> -0.1184 29 C22 6.0790 -4.8294 -9.5016 C.ar 1 <0> -0.1165 30 C23 5.6443 -4.1339 -8.3889 C.ar 1 <0> -0.1107 31 C24 1.1281 -4.5621 -1.4749 C.3 1 <0> -0.1342 32 H3 0.0265 1.8736 -0.3978 H 1 <0> 0.0658 33 H4 -1.3844 1.6458 -1.4589 H 1 <0> 0.0666 34 H5 -1.5988 1.7013 0.3073 H 1 <0> 0.0788 35 H6 -0.3043 -0.4018 0.5305 H 1 <0> 0.0652 36 H7 -1.7152 -0.6296 -0.5306 H 1 <0> 0.0663 37 H8 2.9099 -4.9724 -3.4089 H 1 <0> 0.4219 38 H9 1.7429 1.2912 -3.4613 H 1 <0> 0.1341 39 H10 3.6046 2.6675 -2.5558 H 1 <0> 0.1334 40 H11 5.6437 1.5496 -1.7448 H 1 <0> 0.1528 41 H12 4.0894 -2.1864 -2.6677 H 1 <0> 0.1388 42 H13 2.0453 -2.6109 -7.8794 H 1 <0> 0.1033 43 H14 3.4172 -1.4749 -7.9244 H 1 <0> 0.1003 44 H15 3.7275 -5.0553 -5.6083 H 1 <0> 0.0942 45 H16 2.2191 -4.7038 -6.4843 H 1 <0> 0.1052 46 H17 2.3246 -4.6486 -8.6933 H 1 <0> 0.1221 47 H18 3.0984 -5.8815 -10.6793 H 1 <0> 0.1233 48 H19 5.5030 -5.9979 -11.1966 H 1 <0> 0.1226 49 H20 7.1337 -4.8806 -9.7284 H 1 <0> 0.1236 50 H21 6.3592 -3.6407 -7.7469 H 1 <0> 0.1233 51 H22 0.1362 -4.9407 -1.7219 H 1 <0> 0.0970 52 H23 1.8192 -5.3979 -1.3658 H 1 <0> 0.0660 53 H24 1.0817 -4.0045 -0.5395 H 1 <0> 0.1216 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 35 1 7 2 36 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 11 1 12 6 7 2 13 7 8 1 14 7 31 1 15 8 9 1 16 8 37 1 17 9 24 1 18 9 10 2 19 10 11 1 20 10 19 1 21 11 12 1 22 11 13 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 38 1 27 15 16 ar 28 15 39 1 29 16 17 ar 30 16 40 1 31 17 18 ar 32 18 41 1 33 19 20 2 34 19 21 1 35 21 22 1 36 21 42 1 37 21 43 1 38 22 23 1 39 22 24 1 40 22 25 1 41 24 44 1 42 24 45 1 43 25 30 ar 44 25 26 ar 45 26 27 ar 46 26 46 1 47 27 28 ar 48 27 47 1 49 28 29 ar 50 28 48 1 51 29 30 ar 52 29 49 1 53 30 50 1 54 31 51 1 55 31 52 1 56 31 53 1 @MOLECULE ZINC13113727 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3802 0.0096 C.ar 1 <0> -0.1005 2 C2 1.1680 2.0965 0.0022 C.ar 1 <0> -0.1243 3 C3 2.3775 1.4355 -0.0130 C.ar 1 <0> -0.0895 4 C4 2.4056 0.0357 -0.0208 C.ar 1 <0> -0.0907 5 C5 1.2028 -0.6809 -0.0131 C.ar 1 <0> -0.0949 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1234 7 C7 3.6899 -0.6772 -0.0374 C.2 1 <0> -0.0094 8 C8 3.7128 -2.0344 -0.0449 C.2 1 <0> -0.1897 9 C9 4.9399 -2.7155 -0.0608 C.2 1 <0> 0.0714 10 C10 4.9632 -4.1011 -0.0684 C.2 1 <0> -0.1481 11 C11 3.7354 -4.8379 -0.0602 C.1 1 <0> 0.2458 12 N1 2.7613 -5.4225 -0.0537 N.1 1 <0> -0.4108 13 C12 6.2478 -4.8141 -0.0850 C.2 1 <0> 0.5768 14 O1 7.2911 -4.1880 -0.0920 O.2 1 <0> -0.5294 15 N2 6.2706 -6.1617 -0.0925 N.am 1 <0> -0.7246 16 C13 7.5514 -6.8726 -0.1091 C.3 1 <0> 0.1675 17 C14 7.3010 -8.3587 -0.1146 C.ar 1 <0> -0.1676 18 C15 7.1906 -9.0565 1.0787 C.ar 1 <0> -0.0552 19 C16 6.9603 -10.4225 1.0253 C.ar 1 <0> -0.1736 20 C17 6.8491 -11.0391 -0.2068 C.ar 1 <0> 0.1081 21 N3 6.9600 -10.3437 -1.3215 N.ar 1 <0> -0.4845 22 C18 7.1730 -9.0422 -1.3087 C.ar 1 <0> 0.1197 23 H1 -0.9609 1.9043 0.0260 H 1 <0> 0.1267 24 H2 1.1445 3.1762 0.0078 H 1 <0> 0.1286 25 H3 3.3008 1.9957 -0.0191 H 1 <0> 0.1306 26 H4 1.2157 -1.7608 -0.0194 H 1 <0> 0.1263 27 H5 -0.9267 -0.5552 0.0079 H 1 <0> 0.1274 28 H6 4.6159 -0.1214 -0.0436 H 1 <0> 0.1380 29 H7 2.7867 -2.5901 -0.0387 H 1 <0> 0.1248 30 H8 5.8659 -2.1598 -0.0670 H 1 <0> 0.1584 31 H9 5.4389 -6.6608 -0.0869 H 1 <0> 0.4013 32 H10 8.1096 -6.5949 -1.0032 H 1 <0> 0.0863 33 H11 8.1273 -6.6045 0.7767 H 1 <0> 0.0845 34 H12 7.2823 -8.5479 2.0270 H 1 <0> 0.1377 35 H13 6.8692 -10.9976 1.9349 H 1 <0> 0.1393 36 H14 6.6696 -12.1029 -0.2570 H 1 <0> 0.1591 37 H15 7.2529 -8.5051 -2.2423 H 1 <0> 0.1579 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 26 1 12 6 27 1 13 7 8 2 14 7 28 1 15 8 9 1 16 8 29 1 17 9 10 2 18 9 30 1 19 10 11 1 20 10 13 1 21 11 12 3 22 13 14 2 23 13 15 am 24 15 16 1 25 15 31 1 26 16 17 1 27 16 32 1 28 16 33 1 29 17 22 ar 30 17 18 ar 31 18 19 ar 32 18 34 1 33 19 20 ar 34 19 35 1 35 20 21 ar 36 20 36 1 37 21 22 ar 38 22 37 1 @MOLECULE ZINC13123674 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1181 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2743 3 C3 -1.1640 -0.6685 0.0040 C.2 1 <0> -0.3022 4 C4 -1.2536 -2.1712 -0.0162 C.3 1 <0> 0.2841 5 H1 -1.9569 -2.5037 0.7473 H 1 <0> 0.1160 6 N1 0.0638 -2.7402 0.2545 N.pl3 1 <0> -0.3859 7 C5 1.2100 -2.0152 0.2488 C.2 1 <0> 0.4864 8 N2 2.1985 -2.8228 0.5193 N.2 1 <0> -0.5409 9 C6 1.7272 -4.0598 0.7067 C.2 1 <0> 0.2193 10 N3 0.4257 -4.0524 0.5548 N.2 1 <0> -0.2905 11 N4 1.2124 -0.6509 -0.0130 N.pl3 1 <0> -0.6029 12 C7 -1.7296 -2.6281 -1.3711 C.ar 1 <0> -0.1516 13 C8 -2.9066 -3.3509 -1.4947 C.ar 1 <0> -0.0360 14 C9 -3.3057 -3.7503 -2.7608 C.ar 1 <0> -0.1713 15 C10 -2.5227 -3.4171 -3.8502 C.ar 1 <0> 0.1069 16 N5 -1.4089 -2.7288 -3.6949 N.ar 1 <0> -0.4834 17 C11 -1.0018 -2.3271 -2.5065 C.ar 1 <0> 0.1242 18 C12 -2.3637 0.0771 0.0267 C.2 1 <0> 0.5302 19 O1 -2.3240 1.2934 0.0438 O.2 1 <0> -0.5140 20 O2 -3.5539 -0.5594 0.0293 O.3 1 <0> -0.3440 21 C13 -4.7262 0.2573 0.0527 C.3 1 <0> 0.0922 22 C14 -5.1303 0.5281 1.5034 C.3 1 <0> -0.1359 23 C15 -6.3856 1.4025 1.5284 C.3 1 <0> -0.1164 24 C16 -7.5253 0.6794 0.8080 C.3 1 <0> -0.1242 25 C17 -7.1212 0.4087 -0.6427 C.3 1 <0> -0.1167 26 C18 -5.8660 -0.4657 -0.6677 C.3 1 <0> -0.1142 27 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0701 28 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.1110 29 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.1128 30 H5 2.3244 -4.9274 0.9453 H 1 <0> 0.2284 31 H6 2.0367 -0.1734 -0.1962 H 1 <0> 0.4450 32 H7 -3.4981 -3.5971 -0.6253 H 1 <0> 0.1392 33 H8 -4.2166 -4.3149 -2.8944 H 1 <0> 0.1403 34 H9 -2.8266 -3.7245 -4.8399 H 1 <0> 0.1589 35 H10 -0.0866 -1.7604 -2.4192 H 1 <0> 0.1391 36 H11 -4.5206 1.2026 -0.4496 H 1 <0> 0.0843 37 H12 -5.3359 -0.4171 2.0057 H 1 <0> 0.0716 38 H13 -4.3184 1.0432 2.0166 H 1 <0> 0.0673 39 H14 -6.6734 1.5954 2.5618 H 1 <0> 0.0687 40 H15 -6.1800 2.3478 1.0260 H 1 <0> 0.0654 41 H16 -7.7309 -0.2658 1.3103 H 1 <0> 0.0650 42 H17 -8.4196 1.3024 0.8258 H 1 <0> 0.0665 43 H18 -7.9332 -0.1064 -1.1559 H 1 <0> 0.0719 44 H19 -6.9156 1.3539 -1.1450 H 1 <0> 0.0653 45 H20 -5.5781 -0.6586 -1.7012 H 1 <0> 0.0698 46 H21 -6.0716 -1.4110 -0.1654 H 1 <0> 0.0740 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 11 1 6 2 3 2 7 3 4 1 8 3 18 1 9 4 5 1 10 4 6 1 11 4 12 1 12 6 10 1 13 6 7 1 14 7 8 2 15 7 11 1 16 8 9 1 17 9 10 2 18 9 30 1 19 11 31 1 20 12 17 ar 21 12 13 ar 22 13 14 ar 23 13 32 1 24 14 15 ar 25 14 33 1 26 15 16 ar 27 15 34 1 28 16 17 ar 29 17 35 1 30 18 19 2 31 18 20 1 32 20 21 1 33 21 26 1 34 21 22 1 35 21 36 1 36 22 23 1 37 22 37 1 38 22 38 1 39 23 24 1 40 23 39 1 41 23 40 1 42 24 25 1 43 24 41 1 44 24 42 1 45 25 26 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 @MOLECULE ZINC13123674 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0877 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3283 3 C3 -1.1929 -0.6970 0.0040 C.2 1 <0> -0.4662 4 C4 -1.1084 -2.2132 -0.0046 C.3 1 <0> 0.3039 5 H1 -1.6293 -2.5872 0.8768 H 1 <0> 0.0589 6 N1 0.2444 -2.7866 -0.0143 N.pl3 1 <0> -0.4312 7 C5 1.3083 -1.9528 -0.0149 C.2 1 <0> 0.5081 8 N2 1.1637 -0.6362 -0.0125 N.2 1 <0> -0.6283 9 N3 2.4215 -2.7417 -0.0246 N.2 1 <0> -0.5835 10 C6 2.0207 -4.0524 -0.0297 C.2 1 <0> 0.1913 11 N4 0.7258 -4.0976 -0.0237 N.2 1 <0> -0.3459 12 C7 -1.8359 -2.7167 -1.2245 C.ar 1 <0> -0.1185 13 C8 -3.1312 -3.2008 -1.1197 C.ar 1 <0> -0.0416 14 C9 -3.7613 -3.6537 -2.2684 C.ar 1 <0> -0.1805 15 C10 -3.0824 -3.6081 -3.4716 C.ar 1 <0> 0.0815 16 N5 -1.8507 -3.1415 -3.5338 N.ar 1 <0> -0.4909 17 C11 -1.2227 -2.6968 -2.4627 C.ar 1 <0> 0.1232 18 C12 -2.4260 -0.0317 0.0141 C.2 1 <0> 0.5354 19 O1 -2.4611 1.1864 0.0213 O.2 1 <0> -0.5702 20 O2 -3.5763 -0.7407 0.0158 O.3 1 <0> -0.3589 21 C13 -4.7966 0.0028 0.0262 C.3 1 <0> 0.0939 22 C14 -5.2249 0.2598 1.4724 C.3 1 <0> -0.1342 23 C15 -6.5315 1.0558 1.4836 C.3 1 <0> -0.1150 24 C16 -7.6206 0.2584 0.7632 C.3 1 <0> -0.1205 25 C17 -7.1923 0.0014 -0.6830 C.3 1 <0> -0.1152 26 C18 -5.8857 -0.7946 -0.6942 C.3 1 <0> -0.1131 27 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0570 28 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0788 29 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0790 30 H5 2.6782 -4.9092 -0.0379 H 1 <0> 0.2053 31 H6 -3.6369 -3.2246 -0.1657 H 1 <0> 0.1307 32 H7 -4.7698 -4.0376 -2.2238 H 1 <0> 0.1267 33 H8 -3.5663 -3.9591 -4.3711 H 1 <0> 0.1462 34 H9 -0.2158 -2.3169 -2.5536 H 1 <0> 0.1370 35 H10 -4.6465 0.9548 -0.4829 H 1 <0> 0.0750 36 H11 -5.3751 -0.6922 1.9815 H 1 <0> 0.0650 37 H12 -4.4490 0.8278 1.9856 H 1 <0> 0.0673 38 H13 -6.8366 1.2389 2.5138 H 1 <0> 0.0621 39 H14 -6.3813 2.0078 0.9744 H 1 <0> 0.0628 40 H15 -7.7708 -0.6936 1.2723 H 1 <0> 0.0619 41 H16 -8.5514 0.8255 0.7711 H 1 <0> 0.0601 42 H17 -7.9682 -0.5667 -1.1962 H 1 <0> 0.0650 43 H18 -7.0422 0.9534 -1.1921 H 1 <0> 0.0625 44 H19 -5.5806 -0.9777 -1.7244 H 1 <0> 0.0666 45 H20 -6.0359 -1.7466 -0.1850 H 1 <0> 0.0682 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 18 1 9 4 5 1 10 4 6 1 11 4 12 1 12 6 11 1 13 6 7 1 14 7 8 2 15 7 9 1 16 9 10 1 17 10 11 2 18 10 30 1 19 12 17 ar 20 12 13 ar 21 13 14 ar 22 13 31 1 23 14 15 ar 24 14 32 1 25 15 16 ar 26 15 33 1 27 16 17 ar 28 17 34 1 29 18 19 2 30 18 20 1 31 20 21 1 32 21 26 1 33 21 22 1 34 21 35 1 35 22 23 1 36 22 36 1 37 22 37 1 38 23 24 1 39 23 38 1 40 23 39 1 41 24 25 1 42 24 40 1 43 24 41 1 44 25 26 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 @MOLECULE ZINC13123675 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1180 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2743 3 C3 -1.1640 -0.6685 0.0040 C.2 1 <0> -0.3023 4 C4 -1.2534 -2.1714 0.0078 C.3 1 <0> 0.2841 5 H1 -1.9644 -2.4951 -0.7523 H 1 <0> 0.1161 6 N1 0.0611 -2.7371 -0.2826 N.pl3 1 <0> -0.3862 7 C5 1.2074 -2.0122 -0.2801 C.2 1 <0> 0.4866 8 N2 2.1931 -2.8165 -0.5697 N.2 1 <0> -0.5413 9 C6 1.7198 -4.0513 -0.7664 C.2 1 <0> 0.2195 10 N3 0.4200 -4.0457 -0.6015 N.2 1 <0> -0.2906 11 N4 1.2124 -0.6509 -0.0130 N.pl3 1 <0> -0.6024 12 C7 -1.7159 -2.6438 1.3621 C.ar 1 <0> -0.1517 13 C8 -2.8857 -3.3778 1.4878 C.ar 1 <0> -0.0360 14 C9 -3.2723 -3.7914 2.7532 C.ar 1 <0> -0.1713 15 C10 -2.4846 -3.4607 3.8399 C.ar 1 <0> 0.1070 16 N5 -1.3783 -2.7607 3.6827 N.ar 1 <0> -0.4834 17 C11 -0.9767 -2.3559 2.4935 C.ar 1 <0> 0.1242 18 C12 -2.3638 0.0772 0.0030 C.2 1 <0> 0.5303 19 O1 -2.3242 1.2936 0.0004 O.2 1 <0> -0.5140 20 O2 -3.5540 -0.5592 0.0050 O.3 1 <0> -0.3440 21 C13 -4.7265 0.2576 0.0038 C.3 1 <0> 0.0922 22 C14 -5.1457 0.5461 -1.4391 C.3 1 <0> -0.1359 23 C15 -6.4010 1.4207 -1.4403 C.3 1 <0> -0.1164 24 C16 -7.5333 0.6888 -0.7169 C.3 1 <0> -0.1242 25 C17 -7.1141 0.4003 0.7260 C.3 1 <0> -0.1167 26 C18 -5.8587 -0.4743 0.7272 C.3 1 <0> -0.1142 27 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0701 28 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.1132 29 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.1107 30 H5 2.3146 -4.9161 -1.0209 H 1 <0> 0.2283 31 H6 2.0401 -0.1753 0.1595 H 1 <0> 0.4448 32 H7 -3.4816 -3.6212 0.6206 H 1 <0> 0.1392 33 H8 -4.1778 -4.3644 2.8884 H 1 <0> 0.1403 34 H9 -2.7788 -3.7790 4.8290 H 1 <0> 0.1590 35 H10 -0.0620 -1.7889 2.4034 H 1 <0> 0.1390 36 H11 -4.5156 1.1967 0.5155 H 1 <0> 0.0843 37 H12 -4.3391 1.0675 -1.9545 H 1 <0> 0.0673 38 H13 -5.3566 -0.3930 -1.9508 H 1 <0> 0.0716 39 H14 -6.1902 2.3597 -0.9286 H 1 <0> 0.0654 40 H15 -6.6997 1.6261 -2.4683 H 1 <0> 0.0687 41 H16 -8.4276 1.3118 -0.7178 H 1 <0> 0.0665 42 H17 -7.7441 -0.2503 -1.2286 H 1 <0> 0.0650 43 H18 -6.9032 1.3394 1.2377 H 1 <0> 0.0653 44 H19 -7.9207 -0.1211 1.2413 H 1 <0> 0.0719 45 H20 -6.0696 -1.4133 0.2155 H 1 <0> 0.0740 46 H21 -5.5601 -0.6797 1.7552 H 1 <0> 0.0698 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 11 1 6 2 3 2 7 3 4 1 8 3 18 1 9 4 5 1 10 4 6 1 11 4 12 1 12 6 10 1 13 6 7 1 14 7 8 2 15 7 11 1 16 8 9 1 17 9 10 2 18 9 30 1 19 11 31 1 20 12 17 ar 21 12 13 ar 22 13 14 ar 23 13 32 1 24 14 15 ar 25 14 33 1 26 15 16 ar 27 15 34 1 28 16 17 ar 29 17 35 1 30 18 19 2 31 18 20 1 32 20 21 1 33 21 26 1 34 21 22 1 35 21 36 1 36 22 23 1 37 22 37 1 38 22 38 1 39 23 24 1 40 23 39 1 41 23 40 1 42 24 25 1 43 24 41 1 44 24 42 1 45 25 26 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 @MOLECULE ZINC13123675 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0877 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3282 3 C3 -1.1929 -0.6970 0.0040 C.2 1 <0> -0.4661 4 C4 -1.1084 -2.2132 -0.0046 C.3 1 <0> 0.3038 5 H1 -1.6378 -2.5776 -0.8850 H 1 <0> 0.0590 6 N1 0.2444 -2.7866 -0.0143 N.pl3 1 <0> -0.4313 7 C5 1.3083 -1.9528 -0.0149 C.2 1 <0> 0.5081 8 N2 1.1637 -0.6362 -0.0125 N.2 1 <0> -0.6283 9 N3 2.4215 -2.7417 -0.0246 N.2 1 <0> -0.5835 10 C6 2.0207 -4.0524 -0.0297 C.2 1 <0> 0.1913 11 N4 0.7258 -4.0976 -0.0237 N.2 1 <0> -0.3460 12 C7 -1.8241 -2.7300 1.2168 C.ar 1 <0> -0.1178 13 C8 -3.1162 -3.2235 1.1171 C.ar 1 <0> -0.0418 14 C9 -3.7354 -3.6884 2.2670 C.ar 1 <0> -0.1804 15 C10 -3.0492 -3.6449 3.4661 C.ar 1 <0> 0.0817 16 N5 -1.8211 -3.1683 3.5235 N.ar 1 <0> -0.4907 17 C11 -1.1989 -2.7234 2.4491 C.ar 1 <0> 0.1232 18 C12 -2.4260 -0.0317 0.0141 C.2 1 <0> 0.5354 19 O1 -2.4611 1.1864 0.0213 O.2 1 <0> -0.5702 20 O2 -3.5763 -0.7407 0.0158 O.3 1 <0> -0.3590 21 C13 -4.7966 0.0028 0.0262 C.3 1 <0> 0.0942 22 C14 -5.2249 0.2598 1.4724 C.3 1 <0> -0.1323 23 C15 -6.5315 1.0558 1.4836 C.3 1 <0> -0.1148 24 C16 -7.6206 0.2584 0.7632 C.3 1 <0> -0.1203 25 C17 -7.1923 0.0014 -0.6830 C.3 1 <0> -0.1149 26 C18 -5.8857 -0.7946 -0.6942 C.3 1 <0> -0.1148 27 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0570 28 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0793 29 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0785 30 H5 2.6782 -4.9092 -0.0379 H 1 <0> 0.2052 31 H6 -3.6281 -3.2447 0.1664 H 1 <0> 0.1305 32 H7 -4.7414 -4.0792 2.2265 H 1 <0> 0.1263 33 H8 -3.5245 -4.0052 4.3665 H 1 <0> 0.1460 34 H9 -0.1909 -2.3453 2.5342 H 1 <0> 0.1369 35 H10 -4.6465 0.9548 -0.4829 H 1 <0> 0.0755 36 H11 -5.3751 -0.6922 1.9815 H 1 <0> 0.0648 37 H12 -4.4490 0.8278 1.9856 H 1 <0> 0.0653 38 H13 -6.8366 1.2389 2.5138 H 1 <0> 0.0618 39 H14 -6.3813 2.0078 0.9744 H 1 <0> 0.0626 40 H15 -7.7708 -0.6936 1.2723 H 1 <0> 0.0619 41 H16 -8.5514 0.8255 0.7711 H 1 <0> 0.0601 42 H17 -7.9682 -0.5667 -1.1962 H 1 <0> 0.0650 43 H18 -7.0422 0.9534 -1.1921 H 1 <0> 0.0629 44 H19 -5.5806 -0.9777 -1.7244 H 1 <0> 0.0668 45 H20 -6.0359 -1.7466 -0.1850 H 1 <0> 0.0686 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 18 1 9 4 5 1 10 4 6 1 11 4 12 1 12 6 11 1 13 6 7 1 14 7 8 2 15 7 9 1 16 9 10 1 17 10 11 2 18 10 30 1 19 12 17 ar 20 12 13 ar 21 13 14 ar 22 13 31 1 23 14 15 ar 24 14 32 1 25 15 16 ar 26 15 33 1 27 16 17 ar 28 17 34 1 29 18 19 2 30 18 20 1 31 20 21 1 32 21 26 1 33 21 22 1 34 21 35 1 35 22 23 1 36 22 36 1 37 22 37 1 38 23 24 1 39 23 38 1 40 23 39 1 41 24 25 1 42 24 40 1 43 24 41 1 44 25 26 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 @MOLECULE ZINC13496891 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1931 -5.7711 -2.4222 C.3 1 <0> -0.1536 2 C2 -0.7283 -4.6264 -1.5197 C.3 1 <0> -0.1196 3 C3 -0.0073 -5.2004 -0.2984 C.3 1 <0> -0.1353 4 C4 0.4575 -4.0557 0.6041 C.3 1 <0> 0.1204 5 N1 1.1479 -4.6053 1.7735 N.pl3 1 <0> -0.6814 6 C5 1.6471 -3.7770 2.7123 C.2 1 <0> 0.5706 7 S1 1.5907 -2.0824 2.4761 S.2 1 <0> -0.6296 8 N2 2.1908 -4.2829 3.8370 N.pl3 1 <0> -0.5727 9 C6 2.6405 -3.4002 4.9237 C.3 1 <0> 0.0852 10 C7 1.7956 -3.6659 6.1741 C.3 1 <0> 0.0902 11 N3 1.6907 -5.1135 6.3877 N.pl3 1 <0> -0.4429 12 C8 1.3451 -5.7468 7.5417 C.2 1 <0> 0.0055 13 C9 1.3583 -7.0771 7.3145 C.2 1 <0> -0.1992 14 C10 1.7294 -7.2730 5.9678 C.2 1 <0> -0.1644 15 C11 1.9293 -6.0601 5.4288 C.2 1 <0> -0.0096 16 C12 2.3467 -5.7384 4.0167 C.3 1 <0> 0.2544 17 H1 1.7093 -6.2707 3.3106 H 1 <0> 0.1081 18 C13 3.7867 -6.1309 3.8087 C.ar 1 <0> -0.1561 19 C14 4.7772 -5.6342 4.6425 C.ar 1 <0> -0.0485 20 C15 6.0882 -6.0225 4.4137 C.ar 1 <0> -0.1680 21 C16 6.3626 -6.8857 3.3695 C.ar 1 <0> 0.1115 22 N4 5.3950 -7.3379 2.5963 N.ar 1 <0> -0.4775 23 C17 4.1361 -6.9947 2.7883 C.ar 1 <0> 0.1177 24 H2 -1.8745 -6.4168 -1.8682 H 1 <0> 0.0545 25 H3 -1.7068 -5.3622 -3.2922 H 1 <0> 0.0586 26 H4 -0.3292 -6.3498 -2.7491 H 1 <0> 0.0550 27 H5 -0.0470 -3.9807 -2.0737 H 1 <0> 0.0688 28 H6 -1.5922 -4.0477 -1.1928 H 1 <0> 0.0681 29 H7 -0.6886 -5.8461 0.2556 H 1 <0> 0.0695 30 H8 0.8566 -5.7791 -0.6253 H 1 <0> 0.0706 31 H9 1.1389 -3.4100 0.0501 H 1 <0> 0.0917 32 H10 -0.4064 -3.4770 0.9310 H 1 <0> 0.0877 33 H11 1.2458 -5.5653 1.8721 H 1 <0> 0.3951 34 H12 3.6892 -3.5996 5.1441 H 1 <0> 0.0911 35 H13 2.5234 -2.3601 4.6197 H 1 <0> 0.1502 36 H14 2.2705 -3.2036 7.0394 H 1 <0> 0.1079 37 H15 0.7995 -3.2451 6.0365 H 1 <0> 0.0922 38 H16 1.1023 -5.2673 8.4784 H 1 <0> 0.1665 39 H17 1.1270 -7.8502 8.0323 H 1 <0> 0.1409 40 H18 1.8331 -8.2225 5.4638 H 1 <0> 0.1378 41 H19 4.5332 -4.9606 5.4506 H 1 <0> 0.1329 42 H20 6.8852 -5.6549 5.0431 H 1 <0> 0.1407 43 H21 7.3813 -7.1929 3.1846 H 1 <0> 0.1616 44 H22 3.3699 -7.3898 2.1376 H 1 <0> 0.1536 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 6 7 2 17 6 8 1 18 8 16 1 19 8 9 1 20 9 10 1 21 9 34 1 22 9 35 1 23 10 11 1 24 10 36 1 25 10 37 1 26 11 15 1 27 11 12 1 28 12 13 2 29 12 38 1 30 13 14 1 31 13 39 1 32 14 15 2 33 14 40 1 34 15 16 1 35 16 17 1 36 16 18 1 37 18 23 ar 38 18 19 ar 39 19 20 ar 40 19 41 1 41 20 21 ar 42 20 42 1 43 21 22 ar 44 21 43 1 45 22 23 ar 46 23 44 1 @MOLECULE ZINC13496892 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9488 -7.0290 -2.4234 C.3 1 <0> -0.1536 2 C2 -0.6159 -5.7277 -1.6907 C.3 1 <0> -0.1196 3 C3 0.1050 -6.0502 -0.3804 C.3 1 <0> -0.1354 4 C4 0.4379 -4.7490 0.3523 C.3 1 <0> 0.1205 5 N1 1.1282 -5.0578 1.6070 N.pl3 1 <0> -0.6811 6 C5 1.5206 -4.0599 2.4235 C.2 1 <0> 0.5705 7 S1 1.3272 -2.4299 1.9373 S.2 1 <0> -0.6301 8 N2 2.0652 -4.3453 3.6229 N.pl3 1 <0> -0.5730 9 C6 2.3908 -3.2773 4.5798 C.3 1 <0> 0.0864 10 C7 3.9064 -3.2415 4.8021 C.3 1 <0> 0.0903 11 N3 4.3954 -4.6076 5.0185 N.pl3 1 <0> -0.4424 12 C8 5.5761 -4.9728 5.5883 C.2 1 <0> 0.0055 13 C9 5.6461 -6.3206 5.5899 C.2 1 <0> -0.1996 14 C10 4.4606 -6.8068 5.0002 C.2 1 <0> -0.1648 15 C11 3.7159 -5.7416 4.6653 C.2 1 <0> -0.0094 16 C12 2.3467 -5.7384 4.0167 C.3 1 <0> 0.2544 17 H1 2.3503 -6.3804 3.1358 H 1 <0> 0.1086 18 C13 1.3072 -6.2153 4.9981 C.ar 1 <0> -0.1562 19 C14 1.1717 -5.5983 6.2325 C.ar 1 <0> -0.0490 20 C15 0.2021 -6.0707 7.1034 C.ar 1 <0> -0.1679 21 C16 -0.5918 -7.1335 6.7150 C.ar 1 <0> 0.1115 22 N4 -0.4345 -7.6964 5.5331 N.ar 1 <0> -0.4772 23 C17 0.4733 -7.2694 4.6770 C.ar 1 <0> 0.1175 24 H2 -1.5934 -7.6445 -1.7960 H 1 <0> 0.0549 25 H3 -1.4624 -6.7992 -3.3569 H 1 <0> 0.0586 26 H4 -0.0276 -7.5703 -2.6392 H 1 <0> 0.0547 27 H5 0.0287 -5.1122 -2.3181 H 1 <0> 0.0686 28 H6 -1.5371 -5.1864 -1.4749 H 1 <0> 0.0682 29 H7 -0.5396 -6.6658 0.2470 H 1 <0> 0.0700 30 H8 1.0262 -6.5915 -0.5962 H 1 <0> 0.0701 31 H9 1.0825 -4.1334 -0.2751 H 1 <0> 0.0914 32 H10 -0.4833 -4.2077 0.5681 H 1 <0> 0.0881 33 H11 1.3029 -5.9805 1.8501 H 1 <0> 0.3949 34 H12 2.0586 -2.3184 4.1819 H 1 <0> 0.1489 35 H13 1.8886 -3.4722 5.5274 H 1 <0> 0.0907 36 H14 4.3930 -2.8153 3.9248 H 1 <0> 0.0942 37 H15 4.1317 -2.6313 5.6767 H 1 <0> 0.1070 38 H16 6.3281 -4.2997 5.9727 H 1 <0> 0.1665 39 H17 6.4607 -6.9176 5.9725 H 1 <0> 0.1408 40 H18 4.2002 -7.8437 4.8470 H 1 <0> 0.1376 41 H19 1.8067 -4.7697 6.5091 H 1 <0> 0.1331 42 H20 0.0688 -5.6144 8.0731 H 1 <0> 0.1408 43 H21 -1.3495 -7.5075 7.3877 H 1 <0> 0.1617 44 H22 0.5693 -7.7521 3.7156 H 1 <0> 0.1533 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 6 7 2 17 6 8 1 18 8 16 1 19 8 9 1 20 9 10 1 21 9 34 1 22 9 35 1 23 10 11 1 24 10 36 1 25 10 37 1 26 11 15 1 27 11 12 1 28 12 13 2 29 12 38 1 30 13 14 1 31 13 39 1 32 14 15 2 33 14 40 1 34 15 16 1 35 16 17 1 36 16 18 1 37 18 23 ar 38 18 19 ar 39 19 20 ar 40 19 41 1 41 20 21 ar 42 20 42 1 43 21 22 ar 44 21 43 1 45 22 23 ar 46 23 44 1 @MOLECULE ZINC00171862 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3894 0.0097 C.ar 1 <0> -0.0801 2 C2 1.1701 2.0932 0.0021 C.ar 1 <0> -0.0913 3 C3 2.3781 1.4175 -0.0130 C.ar 1 <0> -0.0849 4 C4 2.4023 0.0336 -0.0212 C.ar 1 <0> -0.0893 5 C5 1.2210 -0.6796 -0.0137 C.ar 1 <0> -0.0992 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0119 7 C7 -1.2710 -0.7658 0.0106 C.2 1 <0> 0.0952 8 C8 -1.2571 -2.1377 0.0083 C.2 1 <0> -0.1831 9 S1 -3.0110 -2.4860 0.0219 S.3 1 <0> 0.0498 10 C9 -3.5741 -0.7895 0.0291 C.2 1 <0> 0.1468 11 N1 -2.4263 -0.1307 0.0259 N.2 1 <0> -0.4789 12 C10 -4.9555 -0.2622 0.0411 C.ar 1 <0> 0.0293 13 C11 -5.1994 1.1161 0.0388 C.ar 1 <0> -0.1264 14 C12 -6.5039 1.5644 0.0497 C.ar 1 <0> 0.1054 15 N2 -7.5125 0.7139 0.0622 N.ar 1 <0> -0.4733 16 C13 -7.3271 -0.5924 0.0649 C.ar 1 <0> 0.1076 17 C14 -6.0558 -1.1274 0.0491 C.ar 1 <0> -0.1485 18 Br1 4.0008 2.3884 -0.0233 Br 1 <0> -0.0457 19 H1 -0.9587 1.9175 0.0260 H 1 <0> 0.1419 20 H2 1.1566 3.1731 0.0077 H 1 <0> 0.1373 21 H3 3.3474 -0.4889 -0.0337 H 1 <0> 0.1382 22 H4 1.2409 -1.7594 -0.0204 H 1 <0> 0.1345 23 H5 -0.4189 -2.8187 0.0002 H 1 <0> 0.2060 24 H6 -4.3787 1.8181 0.0289 H 1 <0> 0.1481 25 H7 -6.7024 2.6260 0.0484 H 1 <0> 0.1661 26 H8 -8.1823 -1.2518 0.0756 H 1 <0> 0.1661 27 H9 -5.9114 -2.1978 0.0470 H 1 <0> 0.1403 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 22 1 12 6 7 1 13 7 11 1 14 7 8 2 15 8 9 1 16 8 23 1 17 9 10 1 18 10 11 2 19 10 12 1 20 12 17 ar 21 12 13 ar 22 13 14 ar 23 13 24 1 24 14 15 ar 25 14 25 1 26 15 16 ar 27 16 17 ar 28 16 26 1 29 17 27 1 @MOLECULE ZINC00179823 34 36 0 0 0 SMALL USER_CHARGES 2-(4-chlorophenoxy)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone @ATOM 1 C1 -1.3984 3.1657 0.1221 C.ar 1 <0> -0.0354 2 C2 -2.6428 3.7565 0.1648 C.ar 1 <0> -0.1208 3 C3 -3.7720 2.9857 0.3908 C.ar 1 <0> 0.0041 4 C4 -3.6598 1.6162 0.5696 C.ar 1 <0> -0.1233 5 C5 -2.4226 1.0109 0.5232 C.ar 1 <0> -0.0376 6 C6 -1.2782 1.7827 0.2955 C.ar 1 <0> -0.1633 7 C7 0.0458 1.1440 0.2446 C.2 1 <0> 0.4026 8 O1 0.1473 -0.0544 0.4002 O.2 1 <0> -0.3982 9 C8 1.2755 1.9779 -0.0072 C.3 1 <0> 0.3095 10 H1 1.0716 2.6726 -0.6970 H 1 <0> 0.1112 11 N1 1.6856 2.6316 1.2381 N.pl3 1 <0> -0.4082 12 C9 2.8921 2.5594 1.8266 C.2 1 <0> 0.2805 13 N2 2.8563 3.2827 2.9162 N.2 1 <0> -0.5325 14 C10 1.6468 3.8229 3.0605 C.2 1 <0> 0.2159 15 N3 0.8945 3.4533 2.0576 N.2 1 <0> -0.3054 16 O2 2.3330 1.1382 -0.4749 O.3 1 <0> -0.2801 17 C11 3.3053 1.7274 -1.2197 C.ar 1 <0> 0.1024 18 C12 3.3008 3.1022 -1.4054 C.ar 1 <0> -0.1885 19 C13 4.2927 3.6998 -2.1587 C.ar 1 <0> -0.0654 20 C14 5.2842 2.9268 -2.7366 C.ar 1 <0> -0.0583 21 C15 5.2874 1.5549 -2.5569 C.ar 1 <0> -0.0684 22 C16 4.3003 0.9542 -1.7999 C.ar 1 <0> -0.1170 23 Cl1 6.5261 3.6794 -3.6879 Cl 1 <0> -0.0580 24 Cl2 -5.3347 3.7394 0.4497 Cl 1 <0> -0.0529 25 H2 -0.5188 3.7682 -0.0496 H 1 <0> 0.1369 26 H3 -2.7377 4.8233 0.0264 H 1 <0> 0.1443 27 H4 -4.5441 1.0217 0.7453 H 1 <0> 0.1454 28 H5 -2.3367 -0.0567 0.6620 H 1 <0> 0.1462 29 H6 3.7432 2.0034 1.4622 H 1 <0> 0.2163 30 H7 1.3384 4.4630 3.8739 H 1 <0> 0.2251 31 H8 2.5248 3.7053 -0.9578 H 1 <0> 0.1334 32 H9 4.2918 4.7705 -2.3001 H 1 <0> 0.1421 33 H10 6.0624 0.9533 -3.0085 H 1 <0> 0.1483 34 H11 4.3033 -0.1166 -1.6596 H 1 <0> 0.1491 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 7 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 11 1 17 9 16 1 18 11 15 1 19 11 12 1 20 12 13 2 21 12 29 1 22 13 14 1 23 14 15 2 24 14 30 1 25 16 17 1 26 17 22 ar 27 17 18 ar 28 18 19 ar 29 18 31 1 30 19 20 ar 31 19 32 1 32 20 21 ar 33 20 23 1 34 21 22 ar 35 21 33 1 36 22 34 1 @MOLECULE ZINC00179824 34 36 0 0 0 SMALL USER_CHARGES 2-(4-chlorophenoxy)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone @ATOM 1 C1 3.0344 -1.9733 2.7569 C.ar 1 <0> -0.0637 2 C2 3.5499 -1.9499 4.0348 C.ar 1 <0> -0.1154 3 C3 2.9509 -2.6910 5.0408 C.ar 1 <0> 0.0009 4 C4 1.8270 -3.4556 4.7719 C.ar 1 <0> -0.1165 5 C5 1.2968 -3.4837 3.5001 C.ar 1 <0> -0.0368 6 C6 1.8963 -2.7381 2.4794 C.ar 1 <0> -0.1618 7 C7 1.3362 -2.7629 1.1195 C.2 1 <0> 0.4021 8 O1 0.3525 -3.4308 0.8810 O.2 1 <0> -0.3852 9 C8 1.9848 -1.9584 0.0227 C.3 1 <0> 0.3048 10 H1 2.9764 -2.0817 0.0608 H 1 <0> 0.1197 11 N1 1.6618 -0.5406 0.2006 N.pl3 1 <0> -0.4003 12 C9 2.5332 0.4786 0.2954 C.2 1 <0> 0.2586 13 N2 1.8501 1.5839 0.4478 N.2 1 <0> -0.5231 14 C10 0.5458 1.3118 0.4553 C.2 1 <0> 0.2094 15 N3 0.3801 0.0238 0.3070 N.2 1 <0> -0.2909 16 O2 1.4979 -2.4024 -1.2453 O.3 1 <0> -0.2795 17 C11 2.3040 -2.2006 -2.3209 C.ar 1 <0> 0.1190 18 C12 1.9489 -2.7117 -3.5607 C.ar 1 <0> -0.1231 19 C13 2.7671 -2.5014 -4.6537 C.ar 1 <0> -0.0661 20 C14 3.9454 -1.7905 -4.5103 C.ar 1 <0> -0.0642 21 C15 4.3040 -1.2843 -3.2735 C.ar 1 <0> -0.0642 22 C16 3.4858 -1.4880 -2.1792 C.ar 1 <0> -0.1979 23 Cl1 4.9750 -1.5327 -5.8841 Cl 1 <0> -0.0602 24 Cl2 3.6112 -2.6607 6.6460 Cl 1 <0> -0.0489 25 H2 3.5049 -1.3988 1.9727 H 1 <0> 0.1304 26 H3 4.4256 -1.3562 4.2516 H 1 <0> 0.1470 27 H4 1.3653 -4.0307 5.5608 H 1 <0> 0.1478 28 H5 0.4204 -4.0796 3.2921 H 1 <0> 0.1496 29 H6 3.6094 0.3989 0.2523 H 1 <0> 0.2210 30 H7 -0.2462 2.0383 0.5619 H 1 <0> 0.2241 31 H8 1.0312 -3.2702 -3.6721 H 1 <0> 0.1468 32 H9 2.4889 -2.8957 -5.6199 H 1 <0> 0.1467 33 H10 5.2240 -0.7293 -3.1636 H 1 <0> 0.1427 34 H11 3.7658 -1.0925 -1.2140 H 1 <0> 0.1272 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 7 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 11 1 17 9 16 1 18 11 15 1 19 11 12 1 20 12 13 2 21 12 29 1 22 13 14 1 23 14 15 2 24 14 30 1 25 16 17 1 26 17 22 ar 27 17 18 ar 28 18 19 ar 29 18 31 1 30 19 20 ar 31 19 32 1 32 20 21 ar 33 20 23 1 34 21 22 ar 35 21 33 1 36 22 34 1 @MOLECULE ZINC01804200 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3773 0.0096 C.ar 1 <0> -0.0946 2 C2 1.1704 2.0865 0.0021 C.ar 1 <0> -0.1008 3 C3 2.3791 1.4158 -0.0135 C.ar 1 <0> -0.0994 4 C4 2.4036 0.0335 -0.0211 C.ar 1 <0> -0.0531 5 C5 1.2131 -0.6803 -0.0131 C.ar 1 <0> 0.0934 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0995 7 O1 1.2339 -2.0393 -0.0210 O.3 1 <0> -0.6294 8 P1 0.8490 -2.6919 -1.4416 P.3 1 <0> 2.4077 9 O2 -0.3408 -2.0062 -1.9933 O.2 1 <0> -1.0020 10 N1 2.1075 -2.5233 -2.4796 N.pl3 1 <0> -1.0898 11 C7 3.3470 -3.0901 -2.1725 C.ar 1 <0> 0.1187 12 C8 4.4244 -2.9483 -3.0441 C.ar 1 <0> -0.1109 13 C9 5.6330 -3.5282 -2.6959 C.ar 1 <0> -0.1286 14 C10 5.7302 -4.2232 -1.5045 C.ar 1 <0> 0.0680 15 N2 4.6913 -4.3394 -0.7009 N.ar 1 <0> -0.4327 16 C11 3.5248 -3.7984 -0.9911 C.ar 1 <0> 0.0410 17 O3 0.5230 -4.2560 -1.2430 O.3 1 <0> -0.6295 18 C12 -0.0190 -4.8512 -2.3382 C.ar 1 <0> 0.1081 19 C13 0.7811 -5.1603 -3.4283 C.ar 1 <0> -0.1478 20 C14 0.2281 -5.7657 -4.5402 C.ar 1 <0> -0.0907 21 C15 -1.1220 -6.0634 -4.5678 C.ar 1 <0> -0.1030 22 C16 -1.9223 -5.7567 -3.4831 C.ar 1 <0> -0.0895 23 C17 -1.3729 -5.1560 -2.3655 C.ar 1 <0> -0.0291 24 Cl1 -2.3767 -4.7769 -1.0008 Cl 1 <0> -0.0404 25 Cl2 3.9216 -0.8087 -0.0412 Cl 1 <0> -0.0491 26 H1 -0.9595 1.9038 0.0259 H 1 <0> 0.1450 27 H2 1.1531 3.1664 0.0080 H 1 <0> 0.1431 28 H3 3.3049 1.9720 -0.0200 H 1 <0> 0.1448 29 H4 -0.9256 -0.5571 0.0082 H 1 <0> 0.1537 30 H5 1.9912 -2.0301 -3.3067 H 1 <0> 0.4335 31 H6 4.3198 -2.4000 -3.9687 H 1 <0> 0.1438 32 H7 6.4895 -3.4388 -3.3476 H 1 <0> 0.1450 33 H8 6.6703 -4.6776 -1.2284 H 1 <0> 0.1642 34 H9 2.6979 -3.9110 -0.3056 H 1 <0> 0.1378 35 H10 1.8355 -4.9276 -3.4080 H 1 <0> 0.1366 36 H11 0.8510 -6.0065 -5.3891 H 1 <0> 0.1420 37 H12 -1.5521 -6.5360 -5.4385 H 1 <0> 0.1444 38 H13 -2.9765 -5.9898 -3.5072 H 1 <0> 0.1490 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 7 1 12 6 29 1 13 7 8 1 14 8 9 2 15 8 10 1 16 8 17 1 17 10 11 1 18 10 30 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 31 1 23 13 14 ar 24 13 32 1 25 14 15 ar 26 14 33 1 27 15 16 ar 28 16 34 1 29 17 18 1 30 18 23 ar 31 18 19 ar 32 19 20 ar 33 19 35 1 34 20 21 ar 35 20 36 1 36 21 22 ar 37 21 37 1 38 22 23 ar 39 22 38 1 40 23 24 1 @MOLECULE ZINC00190413 28 29 0 0 0 SMALL USER_CHARGES 4-[2-(2,5-dichlorophenyl)sulfanylethyl]pyridine @ATOM 1 C1 1.2082 -0.6810 -0.0131 C.ar 1 <0> -0.1046 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0764 3 C3 -0.0167 1.3773 0.0096 C.ar 1 <0> -0.0218 4 C4 1.1793 2.0875 0.0020 C.ar 1 <0> -0.0708 5 C5 2.3886 1.4048 -0.0127 C.ar 1 <0> -0.1175 6 C6 2.4000 0.0223 -0.0207 C.ar 1 <0> -0.0116 7 Cl1 3.9109 -0.8322 -0.0398 Cl 1 <0> -0.0533 8 S1 1.1600 3.8494 0.0111 S.3 1 <0> -0.0637 9 C7 2.9151 4.3076 -0.0030 C.3 1 <0> -0.1168 10 C8 3.0443 5.8321 0.0034 C.3 1 <0> -0.0650 11 C9 4.5024 6.2127 -0.0083 C.ar 1 <0> -0.0384 12 C10 5.1988 6.3916 1.1772 C.ar 1 <0> -0.1680 13 C11 6.5362 6.7364 1.1272 C.ar 1 <0> 0.1022 14 N1 7.1466 6.9044 -0.0295 N.ar 1 <0> -0.4856 15 C12 6.5149 6.7471 -1.1763 C.ar 1 <0> 0.1022 16 C13 5.1780 6.3980 -1.2048 C.ar 1 <0> -0.1680 17 Cl2 -1.5312 2.2257 0.0214 Cl 1 <0> -0.0399 18 H1 1.2199 -1.7609 -0.0194 H 1 <0> 0.1476 19 H2 -0.9262 -0.5561 0.0076 H 1 <0> 0.1504 20 H3 3.3190 1.9531 -0.0187 H 1 <0> 0.1416 21 H4 3.4047 3.8977 0.8804 H 1 <0> 0.0936 22 H5 3.3881 3.9066 -0.8995 H 1 <0> 0.0936 23 H6 2.5547 6.2420 -0.8799 H 1 <0> 0.0910 24 H7 2.5713 6.2330 0.8999 H 1 <0> 0.0910 25 H8 4.7032 6.2599 2.1277 H 1 <0> 0.1365 26 H9 7.0865 6.8743 2.0462 H 1 <0> 0.1576 27 H10 7.0482 6.8933 -2.1039 H 1 <0> 0.1576 28 H11 4.6658 6.2713 -2.1472 H 1 <0> 0.1365 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 20 1 12 6 7 1 13 8 9 1 14 9 10 1 15 9 21 1 16 9 22 1 17 10 11 1 18 10 23 1 19 10 24 1 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 12 25 1 24 13 14 ar 25 13 26 1 26 14 15 ar 27 15 16 ar 28 15 27 1 29 16 28 1 @MOLECULE ZINC00194496 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0238 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3064 3 C2 0.6062 -0.6076 -1.0565 C.ar 1 <0> 0.1126 4 C3 1.1726 0.1608 -2.0618 C.ar 1 <0> -0.1940 5 C4 1.7889 -0.4459 -3.1426 C.ar 1 <0> -0.0812 6 C5 1.8460 -1.8207 -3.2299 C.ar 1 <0> -0.1348 7 C6 1.2798 -2.6088 -2.2235 C.ar 1 <0> -0.0425 8 C7 0.6608 -1.9942 -1.1274 C.ar 1 <0> 0.0763 9 O2 0.1119 -2.7504 -0.1407 O.3 1 <0> -0.3220 10 C8 -1.2590 -3.1230 -0.2953 C.3 1 <0> 0.0331 11 C9 1.3381 -4.0776 -2.3128 C.2 1 <0> -0.0821 12 C10 1.9366 -4.6635 -3.3633 C.2 1 <0> -0.1130 13 C11 1.9949 -6.1327 -3.4526 C.ar 1 <0> -0.0105 14 C12 1.4273 -6.9386 -2.4557 C.ar 1 <0> -0.1698 15 C13 1.5050 -8.3092 -2.5806 C.ar 1 <0> 0.1031 16 N1 2.1025 -8.8629 -3.6190 N.ar 1 <0> -0.4885 17 C14 2.6499 -8.1422 -4.5798 C.ar 1 <0> 0.1013 18 C15 2.6145 -6.7648 -4.5398 C.ar 1 <0> -0.1639 19 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0577 20 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0565 21 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.1032 22 H4 1.1324 1.2384 -2.0016 H 1 <0> 0.1351 23 H5 2.2268 0.1606 -3.9215 H 1 <0> 0.1325 24 H6 2.3279 -2.2887 -4.0756 H 1 <0> 0.1334 25 H7 -1.8750 -2.2257 -0.3537 H 1 <0> 0.0482 26 H8 -1.3765 -3.7045 -1.2097 H 1 <0> 0.0456 27 H9 -1.5710 -3.7230 0.5595 H 1 <0> 0.0962 28 H10 0.8997 -4.6838 -1.5339 H 1 <0> 0.1300 29 H11 2.3750 -4.0573 -4.1422 H 1 <0> 0.1302 30 H12 0.9371 -6.4926 -1.6030 H 1 <0> 0.1370 31 H13 1.0712 -8.9388 -1.8178 H 1 <0> 0.1575 32 H14 3.1284 -8.6387 -5.4110 H 1 <0> 0.1577 33 H15 3.0605 -6.1816 -5.3319 H 1 <0> 0.1376 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 7 ar 13 6 24 1 14 7 8 ar 15 7 11 1 16 8 9 1 17 9 10 1 18 10 25 1 19 10 26 1 20 10 27 1 21 11 12 2 22 11 28 1 23 12 13 1 24 12 29 1 25 13 18 ar 26 13 14 ar 27 14 15 ar 28 14 30 1 29 15 16 ar 30 15 31 1 31 16 17 ar 32 17 18 ar 33 17 32 1 34 18 33 1 @MOLECULE ZINC00197177 28 30 0 0 0 SMALL USER_CHARGES 4-(2-benzo[1,3]dioxol-5-ylvinyl)pyridine @ATOM 1 C1 -3.7736 3.5284 0.0392 C.ar 1 <0> -0.0978 2 C2 -4.9642 4.2237 0.0488 C.ar 1 <0> -0.0985 3 C3 -4.9631 5.6111 0.0563 C.ar 1 <0> 0.0378 4 C4 -3.7553 6.3096 0.0542 C.ar 1 <0> 0.0331 5 C5 -2.5584 5.6196 0.0506 C.ar 1 <0> -0.0858 6 C6 -2.5601 4.2215 0.0372 C.ar 1 <0> -0.0530 7 C7 -1.2866 3.4813 0.0271 C.2 1 <0> -0.0822 8 C8 -1.2905 2.1380 0.0198 C.2 1 <0> -0.1145 9 C9 -0.0169 1.3978 0.0097 C.ar 1 <0> -0.0109 10 C10 1.2105 2.0751 0.0016 C.ar 1 <0> -0.1708 11 C11 2.3777 1.3418 -0.0139 C.ar 1 <0> 0.1029 12 N1 2.3496 0.0223 -0.0207 N.ar 1 <0> -0.4886 13 C12 1.2170 -0.6552 -0.0131 C.ar 1 <0> 0.1017 14 C13 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1639 15 O1 -4.0260 7.6478 0.0624 O.3 1 <0> -0.3076 16 C14 -5.3985 7.7595 0.4827 C.3 1 <0> 0.2127 17 O2 -5.9871 6.5135 0.0658 O.3 1 <0> -0.3071 18 H1 -3.7787 2.4485 0.0329 H 1 <0> 0.1423 19 H2 -5.9010 3.6863 0.0507 H 1 <0> 0.1397 20 H3 -1.6229 6.1593 0.0539 H 1 <0> 0.1397 21 H4 -0.3497 4.0186 0.0256 H 1 <0> 0.1287 22 H5 -2.2274 1.6007 0.0214 H 1 <0> 0.1304 23 H6 1.2412 3.1547 0.0068 H 1 <0> 0.1372 24 H7 3.3284 1.8542 -0.0206 H 1 <0> 0.1574 25 H8 1.2423 -1.7349 -0.0191 H 1 <0> 0.1577 26 H9 -0.9208 -0.5651 0.0082 H 1 <0> 0.1379 27 H10 -5.4596 7.8685 1.5655 H 1 <0> 0.0870 28 H11 -5.8845 8.5982 -0.0156 H 1 <0> 0.1346 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 17 1 7 3 4 ar 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 20 1 12 6 7 1 13 7 8 2 14 7 21 1 15 8 9 1 16 8 22 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 23 1 21 11 12 ar 22 11 24 1 23 12 13 ar 24 13 14 ar 25 13 25 1 26 14 26 1 27 15 16 1 28 16 17 1 29 16 27 1 30 16 28 1 @MOLECULE ZINC19731794 56 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1157 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2337 3 C3 -1.1555 -0.6874 0.0038 C.2 1 <0> -0.2525 4 C4 -1.1739 -2.1877 -0.0122 C.3 1 <0> 0.0792 5 H1 -1.9389 -2.5436 0.6780 H 1 <0> 0.0971 6 C5 0.1638 -2.7495 0.3989 C.2 1 <0> -0.2687 7 C6 1.2717 -1.9787 0.3761 C.2 1 <0> 0.2152 8 N1 1.1976 -0.6667 -0.0130 N.pl3 1 <0> -0.6313 9 C7 2.6164 -2.5393 0.7683 C.3 1 <0> -0.0900 10 C8 2.4294 -3.6328 1.8224 C.3 1 <0> -0.0518 11 C9 1.5207 -4.7201 1.2396 C.3 1 <0> -0.1595 12 C10 0.2235 -4.0939 0.8060 C.2 1 <0> 0.4036 13 O1 -0.7914 -4.7620 0.8083 O.2 1 <0> -0.4627 14 C11 3.7881 -4.2370 2.1827 C.3 1 <0> -0.1423 15 C12 1.7801 -3.0359 3.0726 C.3 1 <0> -0.1525 16 C13 -1.5029 -2.6638 -1.4036 C.ar 1 <0> -0.0188 17 C14 -0.6876 -2.3376 -2.4766 C.ar 1 <0> -0.1654 18 C15 -1.0212 -2.7921 -3.7385 C.ar 1 <0> 0.0925 19 N2 -2.0999 -3.5267 -3.9275 N.ar 1 <0> -0.4876 20 C16 -2.8979 -3.8562 -2.9307 C.ar 1 <0> 0.0958 21 C17 -2.6249 -3.4431 -1.6404 C.ar 1 <0> -0.1442 22 C18 -2.3795 0.0213 0.0215 C.2 1 <0> 0.5193 23 O2 -2.3779 1.2381 0.0350 O.2 1 <0> -0.5221 24 O3 -3.5490 -0.6519 0.0235 O.3 1 <0> -0.3375 25 C19 -4.7464 0.1278 0.0418 C.3 1 <0> 0.0845 26 C20 -5.2166 0.3401 1.4956 C.3 1 <0> -0.1414 27 C21 -6.7615 0.2702 1.4092 C.3 1 <0> -0.1233 28 C22 -6.9950 -0.8449 0.3599 C.3 1 <0> -0.1230 29 C23 -5.8772 -0.6256 -0.6803 C.3 1 <0> -0.1232 30 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0636 31 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.1018 32 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.1037 33 H5 2.0002 -0.2028 -0.2984 H 1 <0> 0.4213 34 H6 3.1037 -2.9617 -0.1104 H 1 <0> 0.1018 35 H7 3.2363 -1.7420 1.1785 H 1 <0> 0.0933 36 H8 2.0082 -5.1809 0.3805 H 1 <0> 0.1012 37 H9 1.3246 -5.4771 1.9989 H 1 <0> 0.0991 38 H10 4.4382 -3.4579 2.5808 H 1 <0> 0.0622 39 H11 3.6520 -5.0154 2.9335 H 1 <0> 0.0654 40 H12 4.2421 -4.6682 1.2905 H 1 <0> 0.0615 41 H13 0.8091 -2.6148 2.8119 H 1 <0> 0.0589 42 H14 1.6481 -3.8168 3.8216 H 1 <0> 0.0646 43 H15 2.4203 -2.2509 3.4751 H 1 <0> 0.0614 44 H16 0.1967 -1.7356 -2.3283 H 1 <0> 0.1203 45 H17 -0.3914 -2.5423 -4.5795 H 1 <0> 0.1504 46 H18 -3.7727 -4.4592 -3.1243 H 1 <0> 0.1537 47 H19 -3.2796 -3.7203 -0.8274 H 1 <0> 0.1347 48 H20 -4.5723 1.0902 -0.4394 H 1 <0> 0.0853 49 H21 -4.8343 -0.4518 2.1397 H 1 <0> 0.0767 50 H22 -4.8988 1.3168 1.8606 H 1 <0> 0.0719 51 H23 -7.1900 -0.0093 2.3717 H 1 <0> 0.0720 52 H24 -7.1724 1.2186 1.0630 H 1 <0> 0.0701 53 H25 -6.9000 -1.8282 0.8206 H 1 <0> 0.0705 54 H26 -7.9751 -0.7331 -0.1040 H 1 <0> 0.0706 55 H27 -6.2524 -0.0285 -1.5114 H 1 <0> 0.0756 56 H28 -5.5126 -1.5861 -1.0447 H 1 <0> 0.0810 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 22 1 9 4 5 1 10 4 6 1 11 4 16 1 12 6 12 1 13 6 7 2 14 7 8 1 15 7 9 1 16 8 33 1 17 9 10 1 18 9 34 1 19 9 35 1 20 10 11 1 21 10 14 1 22 10 15 1 23 11 12 1 24 11 36 1 25 11 37 1 26 12 13 2 27 14 38 1 28 14 39 1 29 14 40 1 30 15 41 1 31 15 42 1 32 15 43 1 33 16 21 ar 34 16 17 ar 35 17 18 ar 36 17 44 1 37 18 19 ar 38 18 45 1 39 19 20 ar 40 20 21 ar 41 20 46 1 42 21 47 1 43 22 23 2 44 22 24 1 45 24 25 1 46 25 29 1 47 25 26 1 48 25 48 1 49 26 27 1 50 26 49 1 51 26 50 1 52 27 28 1 53 27 51 1 54 27 52 1 55 28 29 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 @MOLECULE ZINC19731796 56 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1155 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2326 3 C3 -1.1554 -0.6876 0.0039 C.2 1 <0> -0.2519 4 C4 -1.1739 -2.1880 0.0051 C.3 1 <0> 0.0790 5 H1 -1.9446 -2.5369 -0.6821 H 1 <0> 0.0971 6 C5 0.1602 -2.7464 -0.4223 C.2 1 <0> -0.2700 7 C6 1.2670 -1.9738 -0.4101 C.2 1 <0> 0.2150 8 N1 1.1975 -0.6669 -0.0130 N.pl3 1 <0> -0.6297 9 C7 2.6038 -2.5236 -0.8422 C.3 1 <0> -0.0885 10 C8 2.6704 -4.0195 -0.5265 C.3 1 <0> -0.0526 11 C9 1.5174 -4.7210 -1.2521 C.3 1 <0> -0.1597 12 C10 0.2183 -4.0906 -0.8303 C.2 1 <0> 0.4036 13 O1 -0.7990 -4.7549 -0.8425 O.2 1 <0> -0.4632 14 C11 4.0053 -4.5883 -1.0119 C.3 1 <0> -0.1423 15 C12 2.5341 -4.2331 0.9824 C.3 1 <0> -0.1536 16 C13 -1.4917 -2.6776 1.3945 C.ar 1 <0> -0.0181 17 C14 -0.6740 -2.3524 2.4660 C.ar 1 <0> -0.1651 18 C15 -0.9972 -2.8196 3.7258 C.ar 1 <0> 0.0925 19 N2 -2.0678 -3.5661 3.9143 N.ar 1 <0> -0.4872 20 C16 -2.8679 -3.8949 2.9190 C.ar 1 <0> 0.0960 21 C17 -2.6119 -3.4592 1.6327 C.ar 1 <0> -0.1435 22 C18 -2.3795 0.0212 0.0051 C.2 1 <0> 0.5193 23 O2 -2.3780 1.2380 0.0045 O.2 1 <0> -0.5219 24 O3 -3.5490 -0.6521 0.0069 O.3 1 <0> -0.3374 25 C19 -4.7465 0.1276 0.0081 C.3 1 <0> 0.0845 26 C20 -5.2265 0.3567 1.4561 C.3 1 <0> -0.1403 27 C21 -6.7708 0.2856 1.3601 C.3 1 <0> -0.1231 28 C22 -6.9972 -0.8416 0.3222 C.3 1 <0> -0.1227 29 C23 -5.8723 -0.6342 -0.7129 C.3 1 <0> -0.1234 30 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0637 31 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.1041 32 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.1015 33 H5 2.0054 -0.2073 0.2645 H 1 <0> 0.4209 34 H6 2.7286 -2.3730 -1.9145 H 1 <0> 0.1034 35 H7 3.3995 -2.0042 -0.3082 H 1 <0> 0.0916 36 H8 1.6436 -4.6112 -2.3292 H 1 <0> 0.1016 37 H9 1.5115 -5.7790 -0.9901 H 1 <0> 0.0985 38 H10 4.8239 -4.0752 -0.5073 H 1 <0> 0.0621 39 H11 4.0499 -5.6537 -0.7857 H 1 <0> 0.0651 40 H12 4.0929 -4.4414 -2.0883 H 1 <0> 0.0612 41 H13 1.5779 -3.8341 1.3209 H 1 <0> 0.0616 42 H14 2.5819 -5.2992 1.2042 H 1 <0> 0.0635 43 H15 3.3453 -3.7181 1.4970 H 1 <0> 0.0612 44 H16 0.2046 -1.7421 2.3178 H 1 <0> 0.1201 45 H17 -0.3654 -2.5708 4.5657 H 1 <0> 0.1498 46 H18 -3.7356 -4.5083 3.1120 H 1 <0> 0.1532 47 H19 -3.2736 -3.7277 0.8225 H 1 <0> 0.1343 48 H20 -4.5692 1.0844 -0.4830 H 1 <0> 0.0855 49 H21 -4.8486 -0.4276 2.1119 H 1 <0> 0.0758 50 H22 -4.9112 1.3376 1.8119 H 1 <0> 0.0711 51 H23 -7.2058 0.0173 2.3229 H 1 <0> 0.0718 52 H24 -7.1793 1.2299 1.0002 H 1 <0> 0.0700 53 H25 -6.9052 -1.8195 0.7948 H 1 <0> 0.0705 54 H26 -7.9741 -0.7352 -0.1496 H 1 <0> 0.0706 55 H27 -6.2419 -0.0468 -1.5534 H 1 <0> 0.0762 56 H28 -5.5052 -1.5988 -1.0637 H 1 <0> 0.0811 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 22 1 9 4 5 1 10 4 6 1 11 4 16 1 12 6 12 1 13 6 7 2 14 7 8 1 15 7 9 1 16 8 33 1 17 9 10 1 18 9 34 1 19 9 35 1 20 10 11 1 21 10 14 1 22 10 15 1 23 11 12 1 24 11 36 1 25 11 37 1 26 12 13 2 27 14 38 1 28 14 39 1 29 14 40 1 30 15 41 1 31 15 42 1 32 15 43 1 33 16 21 ar 34 16 17 ar 35 17 18 ar 36 17 44 1 37 18 19 ar 38 18 45 1 39 19 20 ar 40 20 21 ar 41 20 46 1 42 21 47 1 43 22 23 2 44 22 24 1 45 24 25 1 46 25 29 1 47 25 26 1 48 25 48 1 49 26 27 1 50 26 49 1 51 26 50 1 52 27 28 1 53 27 51 1 54 27 52 1 55 28 29 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 @MOLECULE ZINC19893022 42 44 0 0 0 SMALL USER_CHARGES (1S)-1,2-diphenyl-N-(4-pyridylmethyl)ethanamine @ATOM 1 C1 6.0076 0.6580 -2.9523 C.ar 1 <0> -0.1252 2 C2 4.7644 1.0315 -3.4274 C.ar 1 <0> -0.1230 3 C3 4.3699 2.3549 -3.3657 C.ar 1 <0> -0.0884 4 C4 5.2186 3.3048 -2.8288 C.ar 1 <0> -0.0695 5 C5 6.4639 2.9321 -2.3584 C.ar 1 <0> -0.1226 6 C6 6.8563 1.6079 -2.4154 C.ar 1 <0> -0.1230 7 C7 4.7887 4.7476 -2.7619 C.3 1 <0> -0.0620 8 C8 4.0746 5.0060 -1.4336 C.3 1 <0> 0.1266 9 H1 4.6978 4.6912 -0.5836 H 1 <0> 0.0870 10 C9 3.7537 6.4734 -1.3129 C.ar 1 <0> -0.1139 11 C10 2.6567 6.9974 -1.9710 C.ar 1 <0> -0.1185 12 C11 2.3598 8.3427 -1.8568 C.ar 1 <0> -0.1137 13 C12 3.1653 9.1658 -1.0922 C.ar 1 <0> -0.1197 14 C13 4.2650 8.6427 -0.4380 C.ar 1 <0> -0.1156 15 C14 4.5594 7.2966 -0.5487 C.ar 1 <0> -0.1113 16 N1 2.8300 4.2271 -1.3872 N.3 1 <0> -0.6521 17 C15 2.4273 3.9604 0.0002 C.3 1 <0> 0.0864 18 C16 1.1496 3.1613 0.0076 C.ar 1 <0> -0.0345 19 C17 1.1795 1.7751 0.0003 C.ar 1 <0> -0.1500 20 C18 -0.0126 1.0758 0.0080 C.ar 1 <0> 0.0978 21 N2 -1.1677 1.7119 0.0169 N.ar 1 <0> -0.4857 22 C19 -1.2340 3.0289 0.0292 C.ar 1 <0> 0.0984 23 C20 -0.0836 3.7947 0.0223 C.ar 1 <0> -0.1689 24 H2 6.3159 -0.3759 -3.0008 H 1 <0> 0.1173 25 H3 4.1014 0.2894 -3.8472 H 1 <0> 0.1178 26 H4 3.3987 2.6468 -3.7372 H 1 <0> 0.1205 27 H5 7.1287 3.6750 -1.9430 H 1 <0> 0.1161 28 H6 7.8278 1.3161 -2.0445 H 1 <0> 0.1177 29 H7 5.6732 5.3975 -2.8352 H 1 <0> 0.0766 30 H8 4.1038 4.9652 -3.5948 H 1 <0> 0.0765 31 H9 2.0298 6.3551 -2.5717 H 1 <0> 0.1232 32 H10 1.5004 8.7513 -2.3676 H 1 <0> 0.1234 33 H11 2.9352 10.2174 -1.0057 H 1 <0> 0.1225 34 H12 4.8943 9.2858 0.1594 H 1 <0> 0.1229 35 H13 5.4188 6.8880 -0.0379 H 1 <0> 0.1214 36 H14 2.0267 4.7894 -1.8857 H 1 <0> 0.3396 37 H15 3.2190 3.3907 0.5087 H 1 <0> 0.0846 38 H16 2.2667 4.9136 0.5251 H 1 <0> 0.0464 39 H17 2.1223 1.2485 -0.0115 H 1 <0> 0.1343 40 H18 0.0021 -0.0041 0.0020 H 1 <0> 0.1552 41 H19 -2.1986 3.5146 0.0407 H 1 <0> 0.1546 42 H20 -0.1445 4.8730 0.0280 H 1 <0> 0.1308 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 9 1 17 8 10 1 18 8 16 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 31 1 23 12 13 ar 24 12 32 1 25 13 14 ar 26 13 33 1 27 14 15 ar 28 14 34 1 29 15 35 1 30 16 17 1 31 16 36 1 32 17 18 1 33 17 37 1 34 17 38 1 35 18 23 ar 36 18 19 ar 37 19 20 ar 38 19 39 1 39 20 21 ar 40 20 40 1 41 21 22 ar 42 22 23 ar 43 22 41 1 44 23 42 1 @MOLECULE ZINC19893025 42 44 0 0 0 SMALL USER_CHARGES (1R)-1,2-diphenyl-N-(4-pyridylmethyl)ethanamine @ATOM 1 C1 5.8411 4.6643 -2.9323 C.ar 1 <0> -0.1219 2 C2 6.7546 3.7700 -2.4063 C.ar 1 <0> -0.1159 3 C3 6.4536 2.4217 -2.3595 C.ar 1 <0> -0.1162 4 C4 5.2391 1.9676 -2.8388 C.ar 1 <0> -0.0888 5 C5 4.3278 2.8612 -3.3697 C.ar 1 <0> -0.1219 6 C6 4.6266 4.2102 -3.4116 C.ar 1 <0> -0.1145 7 C7 4.9112 0.4975 -2.7883 C.3 1 <0> -0.0782 8 C8 4.2185 0.1748 -1.4628 C.3 1 <0> 0.1270 9 H1 4.8193 0.5228 -0.6096 H 1 <0> 0.0554 10 C9 4.0010 -1.3128 -1.3588 C.ar 1 <0> -0.0797 11 C10 2.9360 -1.9030 -2.0132 C.ar 1 <0> -0.0865 12 C11 2.7390 -3.2682 -1.9214 C.ar 1 <0> -0.1255 13 C12 3.6018 -4.0418 -1.1677 C.ar 1 <0> -0.1199 14 C13 4.6637 -3.4508 -0.5090 C.ar 1 <0> -0.1226 15 C14 4.8632 -2.0863 -0.6044 C.ar 1 <0> -0.1173 16 N1 2.9225 0.8643 -1.4070 N.3 1 <0> -0.6633 17 C15 2.5038 1.0863 -0.0166 C.3 1 <0> 0.0867 18 C16 1.1734 1.7940 0.0005 C.ar 1 <0> -0.0350 19 C17 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1511 20 C18 -1.2137 1.7593 0.0173 C.ar 1 <0> 0.0979 21 N2 -1.2395 3.0777 0.0301 N.ar 1 <0> -0.4855 22 C19 -0.1317 3.7930 0.0238 C.ar 1 <0> 0.0991 23 C20 1.1063 3.1789 0.0086 C.ar 1 <0> -0.1686 24 H2 6.0764 5.7177 -2.9692 H 1 <0> 0.1221 25 H3 7.7035 4.1248 -2.0321 H 1 <0> 0.1223 26 H4 7.1674 1.7230 -1.9489 H 1 <0> 0.1211 27 H5 3.3807 2.5058 -3.7482 H 1 <0> 0.1265 28 H6 3.9131 4.9088 -3.8230 H 1 <0> 0.1236 29 H7 4.2422 0.2422 -3.6233 H 1 <0> 0.0869 30 H8 5.8388 -0.0881 -2.8694 H 1 <0> 0.0840 31 H9 2.2598 -1.2980 -2.5991 H 1 <0> 0.1294 32 H10 1.9096 -3.7299 -2.4363 H 1 <0> 0.1204 33 H11 3.4463 -5.1080 -1.0938 H 1 <0> 0.1196 34 H12 5.3378 -4.0553 0.0798 H 1 <0> 0.1203 35 H13 5.6929 -1.6246 -0.0897 H 1 <0> 0.1175 36 H14 3.0036 1.8388 -1.9108 H 1 <0> 0.3461 37 H15 2.4108 0.1182 0.4973 H 1 <0> 0.0858 38 H16 3.2544 1.7041 0.4982 H 1 <0> 0.0449 39 H17 0.0021 -0.0041 0.0020 H 1 <0> 0.1346 40 H18 -2.1420 1.2072 0.0186 H 1 <0> 0.1557 41 H19 -0.1926 4.8713 0.0302 H 1 <0> 0.1550 42 H20 2.0100 3.7702 0.0028 H 1 <0> 0.1307 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 9 1 17 8 10 1 18 8 16 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 31 1 23 12 13 ar 24 12 32 1 25 13 14 ar 26 13 33 1 27 14 15 ar 28 14 34 1 29 15 35 1 30 16 17 1 31 16 36 1 32 17 18 1 33 17 37 1 34 17 38 1 35 18 23 ar 36 18 19 ar 37 19 20 ar 38 19 39 1 39 20 21 ar 40 20 40 1 41 21 22 ar 42 22 23 ar 43 22 41 1 44 23 42 1 @MOLECULE ZINC20446904 34 36 0 0 0 SMALL USER_CHARGES (Z)-1-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one @ATOM 1 C1 -4.8604 -3.1857 -1.4331 C.ar 1 <0> -0.0562 2 C2 -4.8871 -4.5378 -1.6958 C.ar 1 <0> -0.1573 3 C3 -3.9689 -5.3834 -1.0910 C.ar 1 <0> 0.1214 4 C4 -3.0155 -4.8744 -0.2216 C.ar 1 <0> -0.1550 5 C5 -2.9744 -3.5238 0.0468 C.ar 1 <0> -0.0581 6 C6 -3.8977 -2.6645 -0.5605 C.ar 1 <0> -0.0918 7 C7 -3.8605 -1.2231 -0.2787 C.2 1 <0> -0.0007 8 C8 -2.7016 -0.6389 0.1158 C.2 1 <0> 0.0178 9 C9 -2.7012 0.7548 0.5721 C.2 1 <0> 0.4413 10 O1 -3.2546 1.0542 1.6142 O.2 1 <0> -0.3929 11 C10 -2.0294 1.7953 -0.2329 C.ar 1 <0> -0.1630 12 C11 -1.3039 1.4409 -1.3732 C.ar 1 <0> -0.0396 13 C12 -0.6841 2.4168 -2.1233 C.ar 1 <0> -0.1183 14 C13 -0.7747 3.7476 -1.7467 C.ar 1 <0> 0.0111 15 C14 -1.4873 4.1063 -0.6152 C.ar 1 <0> -0.1182 16 C15 -2.1127 3.1386 0.1455 C.ar 1 <0> 0.0280 17 Cl1 -3.0066 3.5894 1.5637 Cl 1 <0> -0.0166 18 Cl2 0.0094 4.9701 -2.6977 Cl 1 <0> -0.0404 19 N1 -1.5053 -1.3668 0.0874 N.pl3 1 <0> -0.3316 20 C16 -0.6962 -1.6322 1.1314 C.2 1 <0> 0.2622 21 N2 0.3151 -2.3369 0.6914 N.2 1 <0> -0.5283 22 C17 0.1884 -2.5404 -0.6193 C.2 1 <0> 0.2080 23 N3 -0.9133 -1.9706 -1.0340 N.2 1 <0> -0.3014 24 F1 -4.0038 -6.7090 -1.3494 F 1 <0> -0.1336 25 H1 -5.5783 -2.5290 -1.9019 H 1 <0> 0.1408 26 H2 -5.6268 -4.9408 -2.3717 H 1 <0> 0.1423 27 H3 -2.3038 -5.5386 0.2462 H 1 <0> 0.1384 28 H4 -2.2319 -3.1289 0.7244 H 1 <0> 0.1297 29 H5 -4.7724 -0.6176 -0.3876 H 1 <0> 0.1614 30 H6 -1.2327 0.4045 -1.6687 H 1 <0> 0.1525 31 H7 -0.1265 2.1440 -3.0071 H 1 <0> 0.1493 32 H8 -1.5545 5.1450 -0.3273 H 1 <0> 0.1545 33 H9 -0.8544 -1.3185 2.1527 H 1 <0> 0.2215 34 H10 0.8812 -3.0910 -1.2383 H 1 <0> 0.2228 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 7 1 13 7 8 2 14 7 29 1 15 8 9 1 16 8 19 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 30 1 23 13 14 ar 24 13 31 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 32 1 29 16 17 1 30 19 23 1 31 19 20 1 32 20 21 2 33 20 33 1 34 21 22 1 35 22 23 2 36 22 34 1 @MOLECULE ZINC23203188 69 72 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 7.6468 1.5458 3.6947 C.3 1 <0> -0.1215 2 C2 7.5275 0.0447 3.7539 C.ar 1 <0> -0.0695 3 C3 6.3910 -0.5380 4.2829 C.ar 1 <0> -0.1226 4 C4 6.2816 -1.9150 4.3371 C.ar 1 <0> -0.0931 5 C5 7.3084 -2.7092 3.8620 C.ar 1 <0> -0.1268 6 C6 8.4444 -2.1265 3.3321 C.ar 1 <0> -0.0928 7 C7 8.5521 -0.7496 3.2739 C.ar 1 <0> -0.1222 8 C8 7.1895 -4.2103 3.9220 C.3 1 <0> 0.1615 9 N1 6.5684 -4.7007 2.6892 N.am 1 <0> -0.6910 10 C9 6.3600 -6.0213 2.5187 C.2 1 <0> 0.5057 11 O1 6.6868 -6.8041 3.3864 O.2 1 <0> -0.5178 12 C10 5.7263 -6.5216 1.2610 C.2 1 <0> 0.5135 13 O2 5.3995 -5.7387 0.3933 O.2 1 <0> -0.5093 14 N2 5.5179 -7.8421 1.0905 N.am 1 <0> -0.7032 15 C11 4.8968 -8.3325 -0.1423 C.3 1 <0> 0.1238 16 C12 4.9035 -9.8625 -0.1432 C.3 1 <0> 0.1274 17 H1 4.3930 -10.2286 0.7477 H 1 <0> 0.0731 18 C13 6.3265 -10.3586 -0.1463 C.ar 1 <0> -0.1601 19 C14 6.9216 -10.7918 1.0289 C.ar 1 <0> -0.0665 20 C15 8.2326 -11.2397 0.9785 C.ar 1 <0> -0.1635 21 C16 8.8982 -11.2396 -0.2329 C.ar 1 <0> 0.1114 22 N3 8.3007 -10.8199 -1.3308 N.ar 1 <0> -0.4807 23 C17 7.0529 -10.3929 -1.3213 C.ar 1 <0> 0.1246 24 N4 4.2107 -10.3546 -1.3414 N.3 1 <0> -0.5286 25 C18 2.8396 -9.8296 -1.4100 C.3 1 <0> 0.0175 26 C19 2.1743 -10.3162 -2.6993 C.3 1 <0> -0.0014 27 N5 2.1561 -11.7848 -2.7170 N.4 1 <0> -0.3854 28 C20 3.5332 -12.2938 -2.6729 C.3 1 <0> -0.0054 29 C21 4.2099 -11.8237 -1.3834 C.3 1 <0> 0.0285 30 C22 1.5011 -12.2513 -3.9464 C.3 1 <0> 0.0460 31 C23 1.3721 -13.7523 -3.9084 C.ar 1 <0> -0.1628 32 C24 2.3841 -14.5461 -4.4152 C.ar 1 <0> -0.0972 33 C25 2.2658 -15.9229 -4.3803 C.ar 1 <0> -0.1132 34 C26 1.1358 -16.5060 -3.8382 C.ar 1 <0> -0.0836 35 C27 0.1242 -15.7123 -3.3305 C.ar 1 <0> -0.1132 36 C28 0.2444 -14.3355 -3.3615 C.ar 1 <0> -0.0940 37 H2 7.2384 1.9058 2.7504 H 1 <0> 0.0745 38 H3 7.0917 1.9873 4.5224 H 1 <0> 0.0698 39 H4 8.6965 1.8300 3.7685 H 1 <0> 0.0698 40 H5 5.5888 0.0825 4.6541 H 1 <0> 0.1264 41 H6 5.3940 -2.3702 4.7511 H 1 <0> 0.1245 42 H7 9.2468 -2.7470 2.9612 H 1 <0> 0.1247 43 H8 9.4380 -0.2943 2.8566 H 1 <0> 0.1266 44 H9 8.1814 -4.6494 4.0287 H 1 <0> 0.0846 45 H10 6.5737 -4.4921 4.7761 H 1 <0> 0.0847 46 H11 6.3071 -4.0749 1.9956 H 1 <0> 0.4154 47 H12 5.7792 -8.4679 1.7841 H 1 <0> 0.4128 48 H13 3.8691 -7.9737 -0.1991 H 1 <0> 0.0798 49 H14 5.4576 -7.9663 -1.0023 H 1 <0> 0.0923 50 H15 6.3768 -10.7802 1.9614 H 1 <0> 0.1353 51 H16 8.7276 -11.5840 1.8745 H 1 <0> 0.1424 52 H17 9.9197 -11.5870 -0.2806 H 1 <0> 0.1613 53 H18 6.5950 -10.0618 -2.2417 H 1 <0> 0.1603 54 H19 2.2708 -10.1848 -0.5508 H 1 <0> 0.0661 55 H20 2.8666 -8.7400 -1.4035 H 1 <0> 0.1311 56 H21 1.1524 -9.9396 -2.7453 H 1 <0> 0.1387 57 H22 2.7356 -9.9494 -3.5587 H 1 <0> 0.1414 58 H23 3.5188 -13.3834 -2.6993 H 1 <0> 0.1368 59 H24 4.0876 -11.9169 -3.5324 H 1 <0> 0.1397 60 H25 5.2366 -12.1889 -1.3574 H 1 <0> 0.1239 61 H26 3.6636 -12.2118 -0.5237 H 1 <0> 0.0638 62 H27 0.5104 -11.8034 -4.0227 H 1 <0> 0.1377 63 H28 2.0991 -11.9598 -4.8098 H 1 <0> 0.1374 64 H29 3.2670 -14.0905 -4.8387 H 1 <0> 0.1316 65 H30 3.0561 -16.5430 -4.7769 H 1 <0> 0.1365 66 H31 1.0430 -17.5817 -3.8115 H 1 <0> 0.1360 67 H32 -0.7588 -16.1679 -2.9073 H 1 <0> 0.1360 68 H33 -0.5442 -13.7155 -2.9615 H 1 <0> 0.1307 69 H34 1.6464 -12.1244 -1.9152 H 1 <0> 0.4198 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 40 1 9 4 5 ar 10 4 41 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 42 1 15 7 43 1 16 8 9 1 17 8 44 1 18 8 45 1 19 9 10 am 20 9 46 1 21 10 11 2 22 10 12 1 23 12 13 2 24 12 14 am 25 14 15 1 26 14 47 1 27 15 16 1 28 15 48 1 29 15 49 1 30 16 17 1 31 16 18 1 32 16 24 1 33 18 23 ar 34 18 19 ar 35 19 20 ar 36 19 50 1 37 20 21 ar 38 20 51 1 39 21 22 ar 40 21 52 1 41 22 23 ar 42 23 53 1 43 24 29 1 44 24 25 1 45 25 26 1 46 25 54 1 47 25 55 1 48 26 27 1 49 26 56 1 50 26 57 1 51 27 28 1 52 27 30 1 53 27 69 1 54 28 29 1 55 28 58 1 56 28 59 1 57 29 60 1 58 29 61 1 59 30 31 1 60 30 62 1 61 30 63 1 62 31 36 ar 63 31 32 ar 64 32 33 ar 65 32 64 1 66 33 34 ar 67 33 65 1 68 34 35 ar 69 34 66 1 70 35 36 ar 71 35 67 1 72 36 68 1 @MOLECULE ZINC23203188 69 72 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 7.7449 1.5393 3.6432 C.3 1 <0> -0.1224 2 C2 7.6055 0.0403 3.7121 C.ar 1 <0> -0.0675 3 C3 6.4546 -0.5237 4.2299 C.ar 1 <0> -0.1223 4 C4 6.3268 -1.8987 4.2931 C.ar 1 <0> -0.0925 5 C5 7.3497 -2.7096 3.8381 C.ar 1 <0> -0.1296 6 C6 8.5002 -2.1455 3.3195 C.ar 1 <0> -0.0927 7 C7 8.6263 -0.7706 3.2524 C.ar 1 <0> -0.1223 8 C8 7.2107 -4.2086 3.9079 C.3 1 <0> 0.1617 9 N1 6.6002 -4.7006 2.6704 N.am 1 <0> -0.6876 10 C9 6.3772 -6.0197 2.5071 C.2 1 <0> 0.5070 11 O1 6.6821 -6.7998 3.3851 O.2 1 <0> -0.5152 12 C10 5.7543 -6.5216 1.2447 C.2 1 <0> 0.5178 13 O2 5.4494 -5.7414 0.3666 O.2 1 <0> -0.5003 14 N2 5.5313 -7.8407 1.0814 N.am 1 <0> -0.7026 15 C11 4.9208 -8.3327 -0.1562 C.3 1 <0> 0.1029 16 C12 4.9035 -9.8625 -0.1432 C.3 1 <0> 0.0742 17 H1 4.3817 -10.2124 0.7476 H 1 <0> 0.1561 18 C13 6.3185 -10.3808 -0.1326 C.ar 1 <0> -0.2036 19 C14 6.8993 -10.8125 1.0504 C.ar 1 <0> -0.0408 20 C15 8.2033 -11.2813 1.0125 C.ar 1 <0> -0.1508 21 C16 8.8766 -11.3027 -0.1945 C.ar 1 <0> 0.1321 22 N3 8.2927 -10.8837 -1.3000 N.ar 1 <0> -0.4638 23 C17 7.0517 -10.4372 -1.3025 C.ar 1 <0> 0.1084 24 N4 4.2107 -10.3546 -1.3414 N.4 1 <0> -0.3812 25 C18 2.8202 -9.8813 -1.3318 C.3 1 <0> -0.0099 26 C19 2.1034 -10.3780 -2.5893 C.3 1 <0> 0.0269 27 N5 2.1389 -11.8469 -2.6220 N.3 1 <0> -0.5330 28 C20 3.5247 -12.3361 -2.6069 C.3 1 <0> 0.0228 29 C21 4.2298 -11.8233 -1.3493 C.3 1 <0> -0.0009 30 C22 1.4103 -12.3652 -3.7875 C.3 1 <0> 0.0979 31 C23 1.2562 -13.8589 -3.6600 C.ar 1 <0> -0.0970 32 C24 2.2247 -14.7001 -4.1750 C.ar 1 <0> -0.1192 33 C25 2.0834 -16.0703 -4.0580 C.ar 1 <0> -0.1177 34 C26 0.9737 -16.5991 -3.4258 C.ar 1 <0> -0.1091 35 C27 0.0056 -15.7579 -2.9101 C.ar 1 <0> -0.1165 36 C28 0.1490 -14.3877 -3.0232 C.ar 1 <0> -0.0946 37 H2 7.3541 1.8971 2.6907 H 1 <0> 0.0751 38 H3 7.1843 1.9942 4.4599 H 1 <0> 0.0705 39 H4 8.7970 1.8107 3.7293 H 1 <0> 0.0703 40 H5 5.6554 0.1098 4.5854 H 1 <0> 0.1272 41 H6 5.4279 -2.3394 4.6983 H 1 <0> 0.1248 42 H7 9.2995 -2.7791 2.9643 H 1 <0> 0.1244 43 H8 9.5236 -0.3299 2.8437 H 1 <0> 0.1270 44 H9 8.1954 -4.6594 4.0315 H 1 <0> 0.0859 45 H10 6.5797 -4.4759 4.7556 H 1 <0> 0.0865 46 H11 6.3564 -4.0769 1.9686 H 1 <0> 0.4161 47 H12 5.7751 -8.4643 1.7832 H 1 <0> 0.4179 48 H13 3.8998 -7.9584 -0.2314 H 1 <0> 0.1008 49 H14 5.4998 -7.9831 -1.0109 H 1 <0> 0.0991 50 H15 6.3488 -10.7839 1.9791 H 1 <0> 0.1489 51 H16 8.6872 -11.6251 1.9147 H 1 <0> 0.1548 52 H17 9.8928 -11.6664 -0.2325 H 1 <0> 0.1728 53 H18 6.6050 -10.1074 -2.2288 H 1 <0> 0.1469 54 H19 2.3117 -10.2660 -0.4478 H 1 <0> 0.1440 55 H20 2.8075 -8.7915 -1.3128 H 1 <0> 0.1406 56 H21 1.0675 -10.0394 -2.5750 H 1 <0> 0.1284 57 H22 2.6036 -9.9823 -3.4732 H 1 <0> 0.0638 58 H23 3.5257 -13.4261 -2.6055 H 1 <0> 0.1290 59 H24 4.0483 -11.9727 -3.4911 H 1 <0> 0.0622 60 H25 5.2621 -12.1732 -1.3432 H 1 <0> 0.1336 61 H26 3.7140 -12.1980 -0.4652 H 1 <0> 0.1416 62 H27 0.4252 -11.9012 -3.8361 H 1 <0> 0.0978 63 H28 1.9663 -12.1336 -4.6960 H 1 <0> 0.0566 64 H29 3.0917 -14.2869 -4.6689 H 1 <0> 0.1176 65 H30 2.8398 -16.7275 -4.4609 H 1 <0> 0.1253 66 H31 0.8629 -17.6696 -3.3350 H 1 <0> 0.1263 67 H32 -0.8616 -16.1711 -2.4164 H 1 <0> 0.1266 68 H33 -0.6055 -13.7303 -2.6170 H 1 <0> 0.1239 69 H34 4.6778 -10.0080 -2.1659 H 1 <0> 0.4192 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 40 1 9 4 5 ar 10 4 41 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 42 1 15 7 43 1 16 8 9 1 17 8 44 1 18 8 45 1 19 9 10 am 20 9 46 1 21 10 11 2 22 10 12 1 23 12 13 2 24 12 14 am 25 14 15 1 26 14 47 1 27 15 16 1 28 15 48 1 29 15 49 1 30 16 17 1 31 16 18 1 32 16 24 1 33 18 23 ar 34 18 19 ar 35 19 20 ar 36 19 50 1 37 20 21 ar 38 20 51 1 39 21 22 ar 40 21 52 1 41 22 23 ar 42 23 53 1 43 24 29 1 44 24 25 1 45 24 69 1 46 25 26 1 47 25 54 1 48 25 55 1 49 26 27 1 50 26 56 1 51 26 57 1 52 27 28 1 53 27 30 1 54 28 29 1 55 28 58 1 56 28 59 1 57 29 60 1 58 29 61 1 59 30 31 1 60 30 62 1 61 30 63 1 62 31 36 ar 63 31 32 ar 64 32 33 ar 65 32 64 1 66 33 34 ar 67 33 65 1 68 34 35 ar 69 34 66 1 70 35 36 ar 71 35 67 1 72 36 68 1 @MOLECULE ZINC23203188 68 71 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 7.6902 1.5436 3.6699 C.3 1 <0> -0.1197 2 C2 7.5649 0.0431 3.7325 C.ar 1 <0> -0.0730 3 C3 6.4258 -0.5338 4.2622 C.ar 1 <0> -0.1229 4 C4 6.3107 -1.9102 4.3196 C.ar 1 <0> -0.0931 5 C5 7.3346 -2.7096 3.8469 C.ar 1 <0> -0.1227 6 C6 8.4733 -2.1327 3.3164 C.ar 1 <0> -0.0930 7 C7 8.5865 -0.7564 3.2551 C.ar 1 <0> -0.1227 8 C8 7.2097 -4.2101 3.9104 C.3 1 <0> 0.1613 9 N1 6.5873 -4.7009 2.6783 N.am 1 <0> -0.6947 10 C9 6.3737 -6.0210 2.5107 C.2 1 <0> 0.5076 11 O1 6.6968 -6.8031 3.3805 O.2 1 <0> -0.5184 12 C10 5.7388 -6.5216 1.2538 C.2 1 <0> 0.5098 13 O2 5.4157 -5.7395 0.3841 O.2 1 <0> -0.5136 14 N2 5.5252 -7.8418 1.0863 N.am 1 <0> -0.6980 15 C11 4.9029 -8.3325 -0.1458 C.3 1 <0> 0.1245 16 C12 4.9035 -9.8625 -0.1432 C.3 1 <0> 0.1215 17 H1 4.3902 -10.2245 0.7477 H 1 <0> 0.0627 18 C13 6.3245 -10.3643 -0.1428 C.ar 1 <0> -0.1412 19 C14 6.9160 -10.7971 1.0344 C.ar 1 <0> -0.0716 20 C15 8.2253 -11.2503 0.9871 C.ar 1 <0> -0.1690 21 C16 8.8929 -11.2556 -0.2232 C.ar 1 <0> 0.1003 22 N3 8.2988 -10.8361 -1.3230 N.ar 1 <0> -0.4840 23 C17 7.0527 -10.4042 -1.3166 C.ar 1 <0> 0.1285 24 N4 4.2107 -10.3546 -1.3414 N.3 1 <0> -0.5275 25 C18 2.8406 -9.8278 -1.4113 C.3 1 <0> 0.0509 26 C19 2.1817 -10.2980 -2.7102 C.3 1 <0> 0.0577 27 N5 2.1808 -11.7670 -2.7521 N.3 1 <0> -0.5342 28 C20 3.5510 -12.2938 -2.6823 C.3 1 <0> 0.0552 29 C21 4.2099 -11.8235 -1.3834 C.3 1 <0> 0.0607 30 C22 1.4881 -12.2591 -3.9504 C.3 1 <0> 0.0942 31 C23 1.2907 -13.7490 -3.8403 C.ar 1 <0> -0.0795 32 C24 2.2578 -14.6118 -4.3210 C.ar 1 <0> -0.1150 33 C25 2.0768 -15.9785 -4.2200 C.ar 1 <0> -0.1206 34 C26 0.9287 -16.4824 -3.6378 C.ar 1 <0> -0.1195 35 C27 -0.0381 -15.6197 -3.1563 C.ar 1 <0> -0.1209 36 C28 0.1450 -14.2529 -3.2534 C.ar 1 <0> -0.0985 37 H2 7.2839 1.9030 2.7245 H 1 <0> 0.0736 38 H3 7.1365 1.9892 4.4963 H 1 <0> 0.0685 39 H4 8.7410 1.8237 3.7437 H 1 <0> 0.0685 40 H5 5.6258 0.0908 4.6315 H 1 <0> 0.1254 41 H6 5.4211 -2.3609 4.7340 H 1 <0> 0.1250 42 H7 9.2734 -2.7573 2.9474 H 1 <0> 0.1250 43 H8 9.4746 -0.3057 2.8372 H 1 <0> 0.1255 44 H9 8.1998 -4.6529 4.0187 H 1 <0> 0.0832 45 H10 6.5922 -4.4874 4.7647 H 1 <0> 0.0834 46 H11 6.3290 -4.0757 1.9830 H 1 <0> 0.4150 47 H12 5.7835 -8.4669 1.7815 H 1 <0> 0.4110 48 H13 3.8767 -7.9697 -0.2040 H 1 <0> 0.0828 49 H14 5.4656 -7.9705 -1.0063 H 1 <0> 0.0888 50 H15 6.3698 -10.7812 1.9659 H 1 <0> 0.1326 51 H16 8.7175 -11.5945 1.8847 H 1 <0> 0.1369 52 H17 9.9131 -11.6072 -0.2685 H 1 <0> 0.1558 53 H18 6.5976 -10.0734 -2.2385 H 1 <0> 0.1616 54 H19 2.2668 -10.1929 -0.5595 H 1 <0> 0.0485 55 H20 2.8684 -8.7383 -1.3913 H 1 <0> 0.0879 56 H21 1.1556 -9.9325 -2.7505 H 1 <0> 0.0831 57 H22 2.7400 -9.9102 -3.5623 H 1 <0> 0.0468 58 H23 3.5232 -13.3832 -2.7023 H 1 <0> 0.0852 59 H24 4.1248 -11.9287 -3.5341 H 1 <0> 0.0444 60 H25 5.2360 -12.1891 -1.3431 H 1 <0> 0.0806 61 H26 3.6516 -12.2113 -0.5313 H 1 <0> 0.0456 62 H27 0.5180 -11.7694 -4.0361 H 1 <0> 0.0846 63 H28 2.0869 -12.0362 -4.8335 H 1 <0> 0.0456 64 H29 3.1548 -14.2181 -4.7758 H 1 <0> 0.1182 65 H30 2.8321 -16.6526 -4.5962 H 1 <0> 0.1213 66 H31 0.7869 -17.5502 -3.5595 H 1 <0> 0.1208 67 H32 -0.9352 -16.0134 -2.7018 H 1 <0> 0.1216 68 H33 -0.6086 -13.5788 -2.8739 H 1 <0> 0.1216 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 40 1 9 4 5 ar 10 4 41 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 42 1 15 7 43 1 16 8 9 1 17 8 44 1 18 8 45 1 19 9 10 am 20 9 46 1 21 10 11 2 22 10 12 1 23 12 13 2 24 12 14 am 25 14 15 1 26 14 47 1 27 15 16 1 28 15 48 1 29 15 49 1 30 16 17 1 31 16 18 1 32 16 24 1 33 18 23 ar 34 18 19 ar 35 19 20 ar 36 19 50 1 37 20 21 ar 38 20 51 1 39 21 22 ar 40 21 52 1 41 22 23 ar 42 23 53 1 43 24 29 1 44 24 25 1 45 25 26 1 46 25 54 1 47 25 55 1 48 26 27 1 49 26 56 1 50 26 57 1 51 27 28 1 52 27 30 1 53 28 29 1 54 28 58 1 55 28 59 1 56 29 60 1 57 29 61 1 58 30 31 1 59 30 62 1 60 30 63 1 61 31 36 ar 62 31 32 ar 63 32 33 ar 64 32 64 1 65 33 34 ar 66 33 65 1 67 34 35 ar 68 34 66 1 69 35 36 ar 70 35 67 1 71 36 68 1 @MOLECULE ZINC23203191 69 72 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9069 0.2438 -4.2868 C.3 1 <0> -0.1219 2 C2 -0.7629 -1.1124 -3.6456 C.ar 1 <0> -0.0689 3 C3 -0.8283 -2.2544 -4.4217 C.ar 1 <0> -0.1219 4 C4 -0.6962 -3.4983 -3.8336 C.ar 1 <0> -0.0926 5 C5 -0.4981 -3.6003 -2.4693 C.ar 1 <0> -0.1277 6 C6 -0.4317 -2.4583 -1.6933 C.ar 1 <0> -0.0935 7 C7 -0.5596 -1.2141 -2.2820 C.ar 1 <0> -0.1228 8 C8 -0.3551 -4.9565 -1.8280 C.3 1 <0> 0.1626 9 N1 1.0578 -5.3438 -1.8147 N.am 1 <0> -0.6920 10 C9 1.4272 -6.5270 -1.2854 C.2 1 <0> 0.5068 11 O1 0.5896 -7.2715 -0.8199 O.2 1 <0> -0.5208 12 C10 2.8685 -6.9221 -1.2718 C.2 1 <0> 0.5069 13 O2 3.7061 -6.1776 -1.7373 O.2 1 <0> -0.5111 14 N2 3.2379 -8.1052 -0.7426 N.am 1 <0> -0.6953 15 C11 4.6507 -8.4925 -0.7293 C.3 1 <0> 0.1250 16 C12 4.7960 -9.8694 -0.0781 C.3 1 <0> 0.1237 17 H1 4.2977 -10.6174 -0.6949 H 1 <0> 0.1172 18 C13 6.2576 -10.2143 0.0470 C.ar 1 <0> -0.1914 19 C14 6.7273 -11.4471 -0.3803 C.ar 1 <0> -0.0547 20 C15 8.0796 -11.7208 -0.2456 C.ar 1 <0> -0.1646 21 C16 8.9090 -10.7626 0.3063 C.ar 1 <0> 0.1144 22 N3 8.4273 -9.6008 0.7023 N.ar 1 <0> -0.4768 23 C17 7.1478 -9.3038 0.5838 C.ar 1 <0> 0.1022 24 N4 4.1821 -9.8473 1.2563 N.3 1 <0> -0.5219 25 C18 4.8637 -8.8852 2.1337 C.3 1 <0> 0.0048 26 C19 4.1586 -8.8492 3.4914 C.3 1 <0> -0.0016 27 N5 4.1839 -10.1893 4.0922 N.4 1 <0> -0.3847 28 C20 3.4782 -11.1339 3.2163 C.3 1 <0> -0.0065 29 C21 4.1777 -11.1889 1.8563 C.3 1 <0> 0.0264 30 C22 3.5229 -10.1503 5.4034 C.3 1 <0> 0.0454 31 C23 3.6561 -11.4936 6.0733 C.ar 1 <0> -0.1621 32 C24 2.6949 -12.4659 5.8697 C.ar 1 <0> -0.0970 33 C25 2.8171 -13.6981 6.4842 C.ar 1 <0> -0.1133 34 C26 3.9009 -13.9582 7.3019 C.ar 1 <0> -0.0838 35 C27 4.8626 -12.9862 7.5049 C.ar 1 <0> -0.1129 36 C28 4.7426 -11.7555 6.8870 C.ar 1 <0> -0.0939 37 H2 0.0745 0.6084 -4.5900 H 1 <0> 0.0749 38 H3 -1.5517 0.1652 -5.1621 H 1 <0> 0.0701 39 H4 -1.3477 0.9387 -3.5720 H 1 <0> 0.0697 40 H5 -0.9831 -2.1747 -5.4876 H 1 <0> 0.1268 41 H6 -0.7481 -4.3906 -4.4399 H 1 <0> 0.1250 42 H7 -0.2773 -2.5380 -0.6273 H 1 <0> 0.1237 43 H8 -0.5040 -0.3218 -1.6763 H 1 <0> 0.1262 44 H9 -0.7304 -4.9163 -0.8054 H 1 <0> 0.0833 45 H10 -0.9274 -5.6895 -2.3966 H 1 <0> 0.0843 46 H11 1.7273 -4.7487 -2.1867 H 1 <0> 0.4156 47 H12 2.5683 -8.7004 -0.3705 H 1 <0> 0.4195 48 H13 5.0261 -8.5328 -1.7518 H 1 <0> 0.0904 49 H14 5.2230 -7.7596 -0.1607 H 1 <0> 0.0771 50 H15 6.0554 -12.1768 -0.8076 H 1 <0> 0.1397 51 H16 8.4799 -12.6708 -0.5674 H 1 <0> 0.1440 52 H17 9.9637 -10.9680 0.4147 H 1 <0> 0.1638 53 H18 6.7908 -8.3397 0.9145 H 1 <0> 0.1550 54 H19 5.9013 -9.1898 2.2708 H 1 <0> 0.0740 55 H20 4.8320 -7.8942 1.6810 H 1 <0> 0.1272 56 H21 4.6712 -8.1467 4.1485 H 1 <0> 0.1374 57 H22 3.1248 -8.5314 3.3555 H 1 <0> 0.1406 58 H23 3.4864 -12.1252 3.6694 H 1 <0> 0.1362 59 H24 2.4479 -10.8044 3.0818 H 1 <0> 0.1401 60 H25 3.6454 -11.8786 1.2013 H 1 <0> 0.1260 61 H26 5.2040 -11.5314 1.9888 H 1 <0> 0.0632 62 H27 3.9916 -9.3867 6.0241 H 1 <0> 0.1372 63 H28 2.4672 -9.9134 5.2712 H 1 <0> 0.1376 64 H29 1.8482 -12.2628 5.2308 H 1 <0> 0.1318 65 H30 2.0657 -14.4575 6.3256 H 1 <0> 0.1365 66 H31 3.9960 -14.9207 7.7826 H 1 <0> 0.1360 67 H32 5.7092 -13.1893 8.1440 H 1 <0> 0.1360 68 H33 5.4959 -10.9974 7.0425 H 1 <0> 0.1304 69 H34 5.1408 -10.4881 4.2071 H 1 <0> 0.4192 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 40 1 9 4 5 ar 10 4 41 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 42 1 15 7 43 1 16 8 9 1 17 8 44 1 18 8 45 1 19 9 10 am 20 9 46 1 21 10 11 2 22 10 12 1 23 12 13 2 24 12 14 am 25 14 15 1 26 14 47 1 27 15 16 1 28 15 48 1 29 15 49 1 30 16 17 1 31 16 18 1 32 16 24 1 33 18 23 ar 34 18 19 ar 35 19 20 ar 36 19 50 1 37 20 21 ar 38 20 51 1 39 21 22 ar 40 21 52 1 41 22 23 ar 42 23 53 1 43 24 29 1 44 24 25 1 45 25 26 1 46 25 54 1 47 25 55 1 48 26 27 1 49 26 56 1 50 26 57 1 51 27 28 1 52 27 30 1 53 27 69 1 54 28 29 1 55 28 58 1 56 28 59 1 57 29 60 1 58 29 61 1 59 30 31 1 60 30 62 1 61 30 63 1 62 31 36 ar 63 31 32 ar 64 32 33 ar 65 32 64 1 66 33 34 ar 67 33 65 1 68 34 35 ar 69 34 66 1 70 35 36 ar 71 35 67 1 72 36 68 1 @MOLECULE ZINC23203191 69 72 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 7.0454 1.5543 -4.1966 C.3 1 <0> -0.1224 2 C2 7.1112 0.0495 -4.1472 C.ar 1 <0> -0.0675 3 C3 8.1029 -0.5753 -3.4144 C.ar 1 <0> -0.1222 4 C4 8.1632 -1.9556 -3.3692 C.ar 1 <0> -0.0926 5 C5 7.2316 -2.7110 -4.0564 C.ar 1 <0> -0.1296 6 C6 6.2393 -2.0862 -4.7884 C.ar 1 <0> -0.0925 7 C7 6.1765 -0.7059 -4.8302 C.ar 1 <0> -0.1223 8 C8 7.2980 -4.2158 -4.0078 C.3 1 <0> 0.1617 9 N1 6.4997 -4.7037 -2.8805 N.am 1 <0> -0.6875 10 C9 6.4119 -6.0269 -2.6396 C.2 1 <0> 0.5070 11 O1 6.9941 -6.8140 -3.3565 O.2 1 <0> -0.5152 12 C10 5.5976 -6.5246 -1.4895 C.2 1 <0> 0.5177 13 O2 5.0155 -5.7374 -0.7725 O.2 1 <0> -0.5002 14 N2 5.5098 -7.8478 -1.2486 N.am 1 <0> -0.7031 15 C11 4.7116 -8.3357 -0.1212 C.3 1 <0> 0.1024 16 C12 4.6858 -9.8654 -0.1388 C.3 1 <0> 0.0743 17 H1 4.3129 -10.2114 -1.1028 H 1 <0> 0.1563 18 C13 6.0801 -10.3938 0.0796 C.ar 1 <0> -0.2049 19 C14 6.8461 -10.8190 -0.9953 C.ar 1 <0> -0.0421 20 C15 8.1233 -11.2976 -0.7469 C.ar 1 <0> -0.1502 21 C16 8.5873 -11.3350 0.5546 C.ar 1 <0> 0.1325 22 N3 7.8305 -10.9227 1.5525 N.ar 1 <0> -0.4638 23 C17 6.6134 -10.4556 1.3529 C.ar 1 <0> 0.1089 24 N4 3.8043 -10.3525 0.9307 N.4 1 <0> -0.3810 25 C18 3.8131 -11.8213 0.9410 C.3 1 <0> -0.0014 26 C19 2.9098 -12.3291 2.0669 C.3 1 <0> 0.0278 27 N5 1.5429 -11.8317 1.8565 N.3 1 <0> -0.5329 28 C20 1.5220 -10.3626 1.8190 C.3 1 <0> 0.0217 29 C21 2.4368 -9.8710 0.6951 C.3 1 <0> -0.0097 30 C22 0.6313 -12.3450 2.8878 C.3 1 <0> 0.0980 31 C23 -0.7906 -12.0216 2.5074 C.ar 1 <0> -0.0970 32 C24 -1.3616 -10.8308 2.9159 C.ar 1 <0> -0.1192 33 C25 -2.6659 -10.5341 2.5670 C.ar 1 <0> -0.1175 34 C26 -3.3990 -11.4281 1.8093 C.ar 1 <0> -0.1091 35 C27 -2.8277 -12.6185 1.4000 C.ar 1 <0> -0.1164 36 C28 -1.5220 -12.9132 1.7453 C.ar 1 <0> -0.0947 37 H2 6.4229 1.9178 -3.3789 H 1 <0> 0.0751 38 H3 8.0502 1.9653 -4.0987 H 1 <0> 0.0704 39 H4 6.6156 1.8682 -5.1477 H 1 <0> 0.0704 40 H5 8.8308 0.0149 -2.8775 H 1 <0> 0.1271 41 H6 8.9384 -2.4438 -2.7972 H 1 <0> 0.1245 42 H7 5.5117 -2.6764 -5.3256 H 1 <0> 0.1247 43 H8 5.3990 -0.2177 -5.3991 H 1 <0> 0.1271 44 H9 6.9037 -4.6270 -4.9371 H 1 <0> 0.0865 45 H10 8.3341 -4.5299 -3.8823 H 1 <0> 0.0860 46 H11 6.0344 -4.0745 -2.3074 H 1 <0> 0.4161 47 H12 5.9751 -8.4770 -1.8217 H 1 <0> 0.4176 48 H13 5.1537 -7.9905 0.8134 H 1 <0> 0.0962 49 H14 3.6939 -7.9541 -0.2045 H 1 <0> 0.1038 50 H15 6.4570 -10.7785 -2.0019 H 1 <0> 0.1493 51 H16 8.7476 -11.6374 -1.5600 H 1 <0> 0.1551 52 H17 9.5811 -11.7065 0.7565 H 1 <0> 0.1731 53 H18 6.0250 -10.1219 2.1948 H 1 <0> 0.1474 54 H19 3.4458 -12.1935 -0.0154 H 1 <0> 0.1420 55 H20 4.8305 -12.1774 1.1028 H 1 <0> 0.1344 56 H21 2.9044 -13.4191 2.0653 H 1 <0> 0.1269 57 H22 3.2847 -11.9683 3.0247 H 1 <0> 0.0630 58 H23 0.5042 -10.0179 1.6365 H 1 <0> 0.1303 59 H24 1.8741 -9.9694 2.7727 H 1 <0> 0.0632 60 H25 2.4339 -8.7812 0.6747 H 1 <0> 0.1399 61 H26 2.0765 -10.2532 -0.2600 H 1 <0> 0.1436 62 H27 0.7484 -13.4255 2.9711 H 1 <0> 0.0973 63 H28 0.8663 -11.8792 3.8449 H 1 <0> 0.0567 64 H29 -0.7888 -10.1323 3.5079 H 1 <0> 0.1179 65 H30 -3.1122 -9.6041 2.8868 H 1 <0> 0.1255 66 H31 -4.4183 -11.1967 1.5373 H 1 <0> 0.1263 67 H32 -3.4007 -13.3171 0.8083 H 1 <0> 0.1266 68 H33 -1.0745 -13.8416 1.4225 H 1 <0> 0.1237 69 H34 4.1333 -10.0084 1.8203 H 1 <0> 0.4192 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 40 1 9 4 5 ar 10 4 41 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 42 1 15 7 43 1 16 8 9 1 17 8 44 1 18 8 45 1 19 9 10 am 20 9 46 1 21 10 11 2 22 10 12 1 23 12 13 2 24 12 14 am 25 14 15 1 26 14 47 1 27 15 16 1 28 15 48 1 29 15 49 1 30 16 17 1 31 16 18 1 32 16 24 1 33 18 23 ar 34 18 19 ar 35 19 20 ar 36 19 50 1 37 20 21 ar 38 20 51 1 39 21 22 ar 40 21 52 1 41 22 23 ar 42 23 53 1 43 24 29 1 44 24 25 1 45 24 69 1 46 25 26 1 47 25 54 1 48 25 55 1 49 26 27 1 50 26 56 1 51 26 57 1 52 27 28 1 53 27 30 1 54 28 29 1 55 28 58 1 56 28 59 1 57 29 60 1 58 29 61 1 59 30 31 1 60 30 62 1 61 30 63 1 62 31 36 ar 63 31 32 ar 64 32 33 ar 65 32 64 1 66 33 34 ar 67 33 65 1 68 34 35 ar 69 34 66 1 70 35 36 ar 71 35 67 1 72 36 68 1 @MOLECULE ZINC23203191 68 71 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8828 0.2074 -4.4049 C.3 1 <0> -0.1196 2 C2 -0.7423 -1.1425 -3.7499 C.ar 1 <0> -0.0735 3 C3 -0.8063 -2.2920 -4.5150 C.ar 1 <0> -0.1229 4 C4 -0.6774 -3.5302 -3.9142 C.ar 1 <0> -0.0933 5 C5 -0.4839 -3.6190 -2.5483 C.ar 1 <0> -0.1219 6 C6 -0.4189 -2.4694 -1.7833 C.ar 1 <0> -0.0932 7 C7 -0.5436 -1.2310 -2.3847 C.ar 1 <0> -0.1228 8 C8 -0.3443 -4.9689 -1.8932 C.3 1 <0> 0.1616 9 N1 1.0680 -5.3575 -1.8714 N.am 1 <0> -0.6965 10 C9 1.4345 -6.5357 -1.3294 C.2 1 <0> 0.5075 11 O1 0.5946 -7.2748 -0.8593 O.2 1 <0> -0.5166 12 C10 2.8754 -6.9321 -1.3071 C.2 1 <0> 0.5061 13 O2 3.7153 -6.1930 -1.7771 O.2 1 <0> -0.5212 14 N2 3.2419 -8.1104 -0.7651 N.am 1 <0> -0.6859 15 C11 4.6542 -8.4989 -0.7433 C.3 1 <0> 0.1277 16 C12 4.7960 -9.8694 -0.0781 C.3 1 <0> 0.1170 17 H1 4.2990 -10.6230 -0.6892 H 1 <0> 0.1041 18 C13 6.2569 -10.2144 0.0552 C.ar 1 <0> -0.1729 19 C14 6.7285 -11.4478 -0.3682 C.ar 1 <0> -0.0581 20 C15 8.0800 -11.7217 -0.2259 C.ar 1 <0> -0.1711 21 C16 8.9067 -10.7630 0.3293 C.ar 1 <0> 0.1047 22 N3 8.4231 -9.6007 0.7214 N.ar 1 <0> -0.4808 23 C17 7.1443 -9.3036 0.5957 C.ar 1 <0> 0.1113 24 N4 4.1777 -9.8336 1.2539 N.3 1 <0> -0.5217 25 C18 4.8561 -8.8622 2.1234 C.3 1 <0> 0.0403 26 C19 4.1346 -8.7974 3.4716 C.3 1 <0> 0.0585 27 N5 4.1266 -10.1330 4.0847 N.3 1 <0> -0.5326 28 C20 3.4482 -11.1043 3.2152 C.3 1 <0> 0.0543 29 C21 4.1697 -11.1691 1.8670 C.3 1 <0> 0.0578 30 C22 3.5083 -10.0971 5.4167 C.3 1 <0> 0.0942 31 C23 3.7353 -11.4150 6.1115 C.ar 1 <0> -0.0787 32 C24 2.8210 -12.4411 5.9630 C.ar 1 <0> -0.1150 33 C25 3.0291 -13.6500 6.6003 C.ar 1 <0> -0.1208 34 C26 4.1518 -13.8329 7.3858 C.ar 1 <0> -0.1197 35 C27 5.0665 -12.8071 7.5336 C.ar 1 <0> -0.1207 36 C28 4.8606 -11.5997 6.8929 C.ar 1 <0> -0.0984 37 H2 0.0999 0.5681 -4.7085 H 1 <0> 0.0734 38 H3 -1.5248 0.1209 -5.2815 H 1 <0> 0.0683 39 H4 -1.3253 0.9098 -3.6984 H 1 <0> 0.0683 40 H5 -0.9575 -2.2227 -5.5821 H 1 <0> 0.1252 41 H6 -0.7282 -4.4284 -4.5119 H 1 <0> 0.1250 42 H7 -0.2681 -2.5388 -0.7162 H 1 <0> 0.1249 43 H8 -0.4891 -0.3328 -1.7876 H 1 <0> 0.1252 44 H9 -0.7230 -4.9183 -0.8724 H 1 <0> 0.0826 45 H10 -0.9155 -5.7069 -2.4564 H 1 <0> 0.0826 46 H11 1.7394 -4.7667 -2.2471 H 1 <0> 0.4145 47 H12 2.5705 -8.7011 -0.3894 H 1 <0> 0.4210 48 H13 5.0329 -8.5495 -1.7641 H 1 <0> 0.0828 49 H14 5.2254 -7.7609 -0.1800 H 1 <0> 0.0766 50 H15 6.0588 -12.1779 -0.7982 H 1 <0> 0.1349 51 H16 8.4819 -12.6721 -0.5445 H 1 <0> 0.1374 52 H17 9.9608 -10.9686 0.4436 H 1 <0> 0.1573 53 H18 6.7858 -8.3390 0.9234 H 1 <0> 0.1550 54 H19 5.8894 -9.1725 2.2784 H 1 <0> 0.0588 55 H20 4.8379 -7.8788 1.6536 H 1 <0> 0.0829 56 H21 4.6532 -8.0990 4.1284 H 1 <0> 0.0813 57 H22 3.1091 -8.4610 3.3195 H 1 <0> 0.0451 58 H23 3.4664 -12.0877 3.6850 H 1 <0> 0.0847 59 H24 2.4149 -10.7941 3.0602 H 1 <0> 0.0442 60 H25 3.6511 -11.8676 1.2102 H 1 <0> 0.0812 61 H26 5.1952 -11.5056 2.0191 H 1 <0> 0.0473 62 H27 3.9561 -9.2952 6.0036 H 1 <0> 0.0838 63 H28 2.4377 -9.9193 5.3157 H 1 <0> 0.0453 64 H29 1.9439 -12.2982 5.3493 H 1 <0> 0.1182 65 H30 2.3144 -14.4514 6.4848 H 1 <0> 0.1212 66 H31 4.3140 -14.7772 7.8843 H 1 <0> 0.1208 67 H32 5.9435 -12.9499 8.1476 H 1 <0> 0.1215 68 H33 5.5771 -10.7995 7.0054 H 1 <0> 0.1212 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 40 1 9 4 5 ar 10 4 41 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 42 1 15 7 43 1 16 8 9 1 17 8 44 1 18 8 45 1 19 9 10 am 20 9 46 1 21 10 11 2 22 10 12 1 23 12 13 2 24 12 14 am 25 14 15 1 26 14 47 1 27 15 16 1 28 15 48 1 29 15 49 1 30 16 17 1 31 16 18 1 32 16 24 1 33 18 23 ar 34 18 19 ar 35 19 20 ar 36 19 50 1 37 20 21 ar 38 20 51 1 39 21 22 ar 40 21 52 1 41 22 23 ar 42 23 53 1 43 24 29 1 44 24 25 1 45 25 26 1 46 25 54 1 47 25 55 1 48 26 27 1 49 26 56 1 50 26 57 1 51 27 28 1 52 27 30 1 53 28 29 1 54 28 58 1 55 28 59 1 56 29 60 1 57 29 61 1 58 30 31 1 59 30 62 1 60 30 63 1 61 31 36 ar 62 31 32 ar 63 32 33 ar 64 32 64 1 65 33 34 ar 66 33 65 1 67 34 35 ar 68 34 66 1 69 35 36 ar 70 35 67 1 71 36 68 1 @MOLECULE ZINC00241954 24 25 0 0 0 SMALL USER_CHARGES 1-(2,4-dichlorophenyl)-2-imidazol-1-yl-ethanone @ATOM 1 C1 -1.2142 1.7500 0.0173 C.ar 1 <0> -0.1173 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0505 3 C3 1.1886 1.7934 0.0003 C.ar 1 <0> -0.1613 4 C4 1.1594 3.1937 0.0077 C.ar 1 <0> 0.0258 5 C5 -0.0519 3.8543 0.0223 C.ar 1 <0> -0.1155 6 C6 -1.2360 3.1358 0.0293 C.ar 1 <0> 0.0074 7 Cl1 -2.7553 3.9753 0.0477 Cl 1 <0> -0.0405 8 Cl2 2.6428 4.0955 -0.0011 Cl 1 <0> -0.0151 9 C7 2.4744 1.0813 -0.0157 C.2 1 <0> 0.3676 10 O1 3.5137 1.7063 -0.0223 O.2 1 <0> -0.3975 11 C8 2.5013 -0.4254 -0.0241 C.3 1 <0> 0.0789 12 N1 3.8909 -0.8890 -0.0398 N.pl3 1 <0> -0.4572 13 C9 4.6719 -1.1519 1.0532 C.2 1 <0> -0.0509 14 C10 5.8711 -1.5509 0.5883 C.2 1 <0> -0.0235 15 N2 5.8237 -1.5322 -0.7520 N.2 1 <0> -0.4904 16 C11 4.6388 -1.1423 -1.1353 C.2 1 <0> 0.1913 17 H1 -2.1418 1.1970 0.0190 H 1 <0> 0.1510 18 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1516 19 H3 -0.0768 4.9340 0.0279 H 1 <0> 0.1534 20 H4 2.0437 -0.7715 0.7949 H 1 <0> 0.1131 21 H5 1.9856 -0.7931 -0.9111 H 1 <0> 0.1309 22 H6 4.3822 -1.0569 2.0893 H 1 <0> 0.1736 23 H7 6.7219 -1.8361 1.1893 H 1 <0> 0.1711 24 H8 4.3113 -1.0371 -2.1591 H 1 <0> 0.2039 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 19 1 12 6 7 1 13 9 10 2 14 9 11 1 15 11 12 1 16 11 20 1 17 11 21 1 18 12 16 1 19 12 13 1 20 13 14 2 21 13 22 1 22 14 15 1 23 14 23 1 24 15 16 2 25 16 24 1 @MOLECULE ZINC00241954 25 26 0 0 0 SMALL USER_CHARGES 1-(2,4-dichlorophenyl)-2-imidazol-1-yl-ethanone @ATOM 1 C1 -1.2142 1.7500 0.0173 C.ar 1 <0> -0.1158 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0491 3 C3 1.1886 1.7934 0.0003 C.ar 1 <0> -0.1766 4 C4 1.1594 3.1937 0.0077 C.ar 1 <0> 0.0331 5 C5 -0.0519 3.8543 0.0223 C.ar 1 <0> -0.1142 6 C6 -1.2360 3.1358 0.0293 C.ar 1 <0> 0.0180 7 Cl1 -2.7553 3.9753 0.0477 Cl 1 <0> -0.0253 8 Cl2 2.6428 4.0955 -0.0011 Cl 1 <0> -0.0116 9 C7 2.4744 1.0813 -0.0157 C.2 1 <0> 0.3784 10 O1 3.5137 1.7063 -0.0223 O.2 1 <0> -0.4054 11 C8 2.5013 -0.4254 -0.0241 C.3 1 <0> 0.0695 12 N1 3.8909 -0.8890 -0.0398 N.pl3 1 <0> -0.4096 13 C9 4.6719 -1.1519 1.0532 C.2 1 <0> 0.0304 14 C10 5.8711 -1.5509 0.5883 C.2 1 <0> 0.0089 15 C11 4.6388 -1.1423 -1.1353 C.cat 1 <0> 0.2986 16 H1 -2.1418 1.1970 0.0190 H 1 <0> 0.1556 17 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1510 18 H3 -0.0768 4.9340 0.0279 H 1 <0> 0.1585 19 H4 2.0437 -0.7715 0.7949 H 1 <0> 0.1379 20 H5 1.9856 -0.7931 -0.9111 H 1 <0> 0.1574 21 H6 4.3822 -1.0569 2.0893 H 1 <0> 0.2222 22 H7 6.7219 -1.8361 1.1893 H 1 <0> 0.2250 23 H8 4.3113 -1.0371 -2.1591 H 1 <0> 0.2598 24 N2 5.8227 -1.5319 -0.7512 N.pl3 1 <0> -0.4799 25 H9 6.5966 -1.7845 -1.3769 H 1 <0> 0.4831 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 18 1 12 6 7 1 13 9 10 2 14 9 11 1 15 11 12 1 16 11 19 1 17 11 20 1 18 12 15 1 19 12 13 1 20 13 14 2 21 13 21 1 22 14 22 1 23 14 24 1 24 15 23 1 25 15 24 2 26 24 25 1 @MOLECULE ZINC00244062 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6666 -1.4580 -0.1125 C.3 1 <0> -0.1518 2 C2 -1.1456 -1.3056 -0.0475 C.3 1 <0> 0.0559 3 O1 -0.5608 -1.8558 -1.2295 O.3 1 <0> -0.3507 4 C3 0.7850 -1.8010 -1.3305 C.2 1 <0> 0.5436 5 O2 1.4429 -1.2984 -0.4368 O.2 1 <0> -0.5008 6 C4 1.4250 -2.3225 -2.4641 C.2 1 <0> -0.3820 7 C5 1.6069 -3.6644 -2.5736 C.2 1 <0> 0.4377 8 O3 2.2128 -4.2065 -3.6410 O.3 1 <0> -0.2459 9 C6 3.0073 -3.4434 -4.4338 C.ar 1 <0> 0.1228 10 C7 3.9422 -4.0797 -5.2637 C.ar 1 <0> -0.1171 11 C8 4.7627 -3.3663 -6.0776 C.ar 1 <0> -0.0693 12 C9 4.6799 -1.9631 -6.0933 C.ar 1 <0> -0.0635 13 C10 5.5130 -1.1916 -6.9208 C.ar 1 <0> -0.0974 14 C11 5.4045 0.1652 -6.9079 C.ar 1 <0> -0.1164 15 C12 4.4777 0.8032 -6.0855 C.ar 1 <0> -0.1034 16 C13 3.6545 0.0884 -5.2710 C.ar 1 <0> -0.1106 17 C14 3.7376 -1.3151 -5.2573 C.ar 1 <0> -0.0157 18 C15 2.9012 -2.0833 -4.4277 C.ar 1 <0> -0.1146 19 C16 1.8952 -1.3901 -3.5453 C.3 1 <0> 0.0953 20 H1 2.3590 -0.5148 -3.0907 H 1 <0> 0.0970 21 C17 0.7156 -0.9520 -4.3745 C.ar 1 <0> -0.1248 22 C18 0.3869 0.3916 -4.4730 C.ar 1 <0> -0.0714 23 C19 -0.7065 0.7484 -5.2469 C.ar 1 <0> -0.1683 24 C20 -1.4277 -0.2400 -5.8900 C.ar 1 <0> 0.0962 25 N1 -1.0863 -1.5082 -5.7734 N.ar 1 <0> -0.4800 26 C21 -0.0488 -1.8835 -5.0508 C.ar 1 <0> 0.1230 27 N2 1.1616 -4.4831 -1.5705 N.pl3 1 <0> -0.8296 28 H2 -3.0477 -0.9295 -0.9863 H 1 <0> 0.0659 29 H3 -2.9230 -2.5148 -0.1866 H 1 <0> 0.0657 30 H4 -3.1127 -1.0383 0.7891 H 1 <0> 0.0793 31 H5 -0.8892 -0.2487 0.0267 H 1 <0> 0.0667 32 H6 -0.7645 -1.8340 0.8264 H 1 <0> 0.0660 33 H7 4.0107 -5.1575 -5.2555 H 1 <0> 0.1406 34 H8 5.4757 -3.8747 -6.7096 H 1 <0> 0.1437 35 H9 6.2358 -1.6725 -7.5633 H 1 <0> 0.1316 36 H10 6.0465 0.7562 -7.5443 H 1 <0> 0.1265 37 H11 4.4122 1.8812 -6.0944 H 1 <0> 0.1262 38 H12 2.9411 0.5963 -4.6390 H 1 <0> 0.1274 39 H13 0.9687 1.1422 -3.9587 H 1 <0> 0.1316 40 H14 -0.9915 1.7854 -5.3457 H 1 <0> 0.1358 41 H15 -2.2809 0.0296 -6.4948 H 1 <0> 0.1554 42 H16 0.2035 -2.9315 -4.9831 H 1 <0> 0.1441 43 H17 0.6556 -4.1125 -0.8306 H 1 <0> 0.4234 44 H18 1.3522 -5.4338 -1.5998 H 1 <0> 0.4122 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 19 1 12 6 7 2 13 7 8 1 14 7 27 1 15 8 9 1 16 9 18 ar 17 9 10 ar 18 10 11 ar 19 10 33 1 20 11 12 ar 21 11 34 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 35 1 26 14 15 ar 27 14 36 1 28 15 16 ar 29 15 37 1 30 16 17 ar 31 16 38 1 32 17 18 ar 33 18 19 1 34 19 20 1 35 19 21 1 36 21 26 ar 37 21 22 ar 38 22 23 ar 39 22 39 1 40 23 24 ar 41 23 40 1 42 24 25 ar 43 24 41 1 44 25 26 ar 45 26 42 1 46 27 43 1 47 27 44 1 @MOLECULE ZINC00244068 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.7636 -1.1031 2.1757 C.3 1 <0> -0.1517 2 C2 0.8234 -1.1477 0.9695 C.3 1 <0> 0.0559 3 O1 1.5178 -1.6893 -0.1559 O.3 1 <0> -0.3486 4 C3 0.8246 -1.7976 -1.3101 C.2 1 <0> 0.5435 5 O2 -0.3393 -1.4409 -1.3574 O.2 1 <0> -0.5023 6 C4 1.4446 -2.3208 -2.4540 C.2 1 <0> -0.3806 7 C5 1.6069 -3.6644 -2.5736 C.2 1 <0> 0.4379 8 O3 2.1947 -4.2080 -3.6503 O.3 1 <0> -0.2471 9 C6 2.2794 -3.5047 -4.8080 C.ar 1 <0> 0.1236 10 C7 2.4991 -4.2013 -6.0056 C.ar 1 <0> -0.1172 11 C8 2.5924 -3.5492 -7.1932 C.ar 1 <0> -0.0691 12 C9 2.4664 -2.1497 -7.2311 C.ar 1 <0> -0.0637 13 C10 2.5558 -1.4408 -8.4410 C.ar 1 <0> -0.0973 14 C11 2.4276 -0.0857 -8.4382 C.ar 1 <0> -0.1165 15 C12 2.2090 0.6120 -7.2517 C.ar 1 <0> -0.1033 16 C13 2.1179 -0.0411 -6.0612 C.ar 1 <0> -0.1108 17 C14 2.2445 -1.4409 -6.0248 C.ar 1 <0> -0.0156 18 C15 2.1548 -2.1462 -4.8113 C.ar 1 <0> -0.1154 19 C16 1.9155 -1.3883 -3.5348 C.3 1 <0> 0.0950 20 H1 1.1599 -0.6213 -3.7043 H 1 <0> 0.0970 21 C17 3.2007 -0.7311 -3.1019 C.ar 1 <0> -0.1246 22 C18 3.2777 0.6481 -2.9799 C.ar 1 <0> -0.0717 23 C19 4.4803 1.2089 -2.5787 C.ar 1 <0> -0.1684 24 C20 5.5552 0.3806 -2.3156 C.ar 1 <0> 0.0962 25 N1 5.4458 -0.9272 -2.4426 N.ar 1 <0> -0.4800 26 C21 4.3158 -1.4956 -2.8160 C.ar 1 <0> 0.1234 27 N2 1.1594 -4.4833 -1.5716 N.pl3 1 <0> -0.8299 28 H2 2.1030 -2.1122 2.4093 H 1 <0> 0.0658 29 H3 2.6237 -0.4753 1.9429 H 1 <0> 0.0659 30 H4 1.2340 -0.6900 3.0341 H 1 <0> 0.0792 31 H5 -0.0367 -1.7755 1.2023 H 1 <0> 0.0658 32 H6 0.4840 -0.1386 0.7358 H 1 <0> 0.0665 33 H7 2.5962 -5.2767 -5.9827 H 1 <0> 0.1406 34 H8 2.7631 -4.1033 -8.1044 H 1 <0> 0.1437 35 H9 2.7257 -1.9683 -9.3680 H 1 <0> 0.1316 36 H10 2.4967 0.4570 -9.3693 H 1 <0> 0.1264 37 H11 2.1108 1.6873 -7.2773 H 1 <0> 0.1261 38 H12 1.9489 0.5128 -5.1495 H 1 <0> 0.1274 39 H13 2.4211 1.2705 -3.1927 H 1 <0> 0.1316 40 H14 4.5763 2.2795 -2.4735 H 1 <0> 0.1358 41 H15 6.4956 0.8097 -2.0026 H 1 <0> 0.1555 42 H16 4.2626 -2.5707 -2.9040 H 1 <0> 0.1442 43 H17 0.6520 -4.1128 -0.8326 H 1 <0> 0.4229 44 H18 1.3499 -5.4340 -1.6008 H 1 <0> 0.4124 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 19 1 12 6 7 2 13 7 8 1 14 7 27 1 15 8 9 1 16 9 18 ar 17 9 10 ar 18 10 11 ar 19 10 33 1 20 11 12 ar 21 11 34 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 35 1 26 14 15 ar 27 14 36 1 28 15 16 ar 29 15 37 1 30 16 17 ar 31 16 38 1 32 17 18 ar 33 18 19 1 34 19 20 1 35 19 21 1 36 21 26 ar 37 21 22 ar 38 22 23 ar 39 22 39 1 40 23 24 ar 41 23 40 1 42 24 25 ar 43 24 41 1 44 25 26 ar 45 26 42 1 46 27 43 1 47 27 44 1 @MOLECULE ZINC02494147 35 36 0 0 0 SMALL USER_CHARGES 1-[3-(2,4-dimethylphenoxy)propyl]imidazole @ATOM 1 C1 -2.5533 3.8671 0.0457 C.3 1 <0> -0.1118 2 C2 -1.2370 3.1334 0.0297 C.ar 1 <0> -0.1176 3 C3 -1.2177 1.7507 0.0173 C.ar 1 <0> -0.0871 4 C4 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.2007 5 C5 1.1791 1.7865 0.0004 C.ar 1 <0> 0.1205 6 C6 1.1570 3.1734 0.0076 C.ar 1 <0> -0.1107 7 C7 -0.0511 3.8437 0.0222 C.ar 1 <0> -0.0842 8 C8 2.4494 3.9483 -0.0001 C.3 1 <0> -0.1067 9 O1 2.3661 1.1248 -0.0145 O.3 1 <0> -0.3106 10 C9 2.3128 -0.3032 -0.0216 C.3 1 <0> 0.0635 11 C10 3.7351 -0.8666 -0.0382 C.3 1 <0> -0.1359 12 C11 3.6780 -2.3955 -0.0458 C.3 1 <0> 0.1096 13 N1 5.0400 -2.9350 -0.0617 N.pl3 1 <0> -0.4608 14 C12 5.7826 -3.2333 -1.1722 C.2 1 <0> -0.0570 15 C13 6.9686 -3.6976 -0.7347 C.2 1 <0> -0.0278 16 N2 6.9472 -3.6919 0.6064 N.2 1 <0> -0.4942 17 C14 5.7952 -3.2364 1.0165 C.2 1 <0> 0.1826 18 H1 -2.8802 4.0492 -0.9780 H 1 <0> 0.0690 19 H2 -3.2991 3.2641 0.5635 H 1 <0> 0.0654 20 H3 -2.4325 4.8188 0.5632 H 1 <0> 0.0660 21 H4 -2.1455 1.1980 0.0187 H 1 <0> 0.1247 22 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1270 23 H6 -0.0689 4.9236 0.0275 H 1 <0> 0.1294 24 H7 2.7518 4.1403 -1.0296 H 1 <0> 0.0686 25 H8 2.3080 4.8959 0.5198 H 1 <0> 0.0658 26 H9 3.2232 3.3693 0.5039 H 1 <0> 0.0697 27 H10 1.7942 -0.6519 0.8715 H 1 <0> 0.0664 28 H11 1.7773 -0.6424 -0.9084 H 1 <0> 0.0658 29 H12 4.2537 -0.5179 -0.9313 H 1 <0> 0.0834 30 H13 4.2706 -0.5275 0.8486 H 1 <0> 0.0841 31 H14 3.1595 -2.7442 0.8473 H 1 <0> 0.0986 32 H15 3.1425 -2.7347 -0.9326 H 1 <0> 0.0963 33 H16 5.4770 -3.1165 -2.2015 H 1 <0> 0.1742 34 H17 7.7908 -4.0226 -1.3550 H 1 <0> 0.1704 35 H18 5.4955 -3.1192 2.0475 H 1 <0> 0.2044 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 21 1 9 4 5 ar 10 4 22 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 8 1 15 7 23 1 16 8 24 1 17 8 25 1 18 8 26 1 19 9 10 1 20 10 11 1 21 10 27 1 22 10 28 1 23 11 12 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 31 1 28 12 32 1 29 13 17 1 30 13 14 1 31 14 15 2 32 14 33 1 33 15 16 1 34 15 34 1 35 16 17 2 36 17 35 1 @MOLECULE ZINC02494147 36 37 0 0 0 SMALL USER_CHARGES 1-[3-(2,4-dimethylphenoxy)propyl]imidazole @ATOM 1 C1 -2.5533 3.8671 0.0457 C.3 1 <0> -0.1161 2 C2 -1.2370 3.1334 0.0297 C.ar 1 <0> -0.1078 3 C3 -1.2177 1.7507 0.0173 C.ar 1 <0> -0.0876 4 C4 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1987 5 C5 1.1791 1.7865 0.0004 C.ar 1 <0> 0.1119 6 C6 1.1570 3.1734 0.0076 C.ar 1 <0> -0.1063 7 C7 -0.0511 3.8437 0.0222 C.ar 1 <0> -0.0835 8 C8 2.4494 3.9483 -0.0001 C.3 1 <0> -0.1072 9 O1 2.3661 1.1248 -0.0145 O.3 1 <0> -0.3112 10 C9 2.3128 -0.3032 -0.0216 C.3 1 <0> 0.0618 11 C10 3.7351 -0.8666 -0.0382 C.3 1 <0> -0.1414 12 C11 3.6780 -2.3955 -0.0458 C.3 1 <0> 0.0963 13 N1 5.0400 -2.9350 -0.0617 N.pl3 1 <0> -0.4100 14 C12 5.7826 -3.2333 -1.1722 C.2 1 <0> 0.0241 15 C13 6.9686 -3.6976 -0.7347 C.2 1 <0> 0.0057 16 C14 5.7952 -3.2364 1.0165 C.cat 1 <0> 0.2890 17 H1 -2.8802 4.0492 -0.9780 H 1 <0> 0.0723 18 H2 -3.2991 3.2641 0.5635 H 1 <0> 0.0678 19 H3 -2.4325 4.8188 0.5632 H 1 <0> 0.0687 20 H4 -2.1455 1.1980 0.0187 H 1 <0> 0.1271 21 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1254 22 H6 -0.0689 4.9236 0.0275 H 1 <0> 0.1326 23 H7 2.7518 4.1403 -1.0296 H 1 <0> 0.0697 24 H8 2.3080 4.8959 0.5198 H 1 <0> 0.0686 25 H9 3.2232 3.3693 0.5039 H 1 <0> 0.0671 26 H10 1.7942 -0.6519 0.8715 H 1 <0> 0.0702 27 H11 1.7773 -0.6424 -0.9084 H 1 <0> 0.0705 28 H12 4.2537 -0.5179 -0.9313 H 1 <0> 0.0925 29 H13 4.2706 -0.5275 0.8486 H 1 <0> 0.0904 30 H14 3.1595 -2.7442 0.8473 H 1 <0> 0.1255 31 H15 3.1425 -2.7347 -0.9326 H 1 <0> 0.1280 32 H16 5.4770 -3.1165 -2.2015 H 1 <0> 0.2225 33 H17 7.7908 -4.0226 -1.3550 H 1 <0> 0.2237 34 H18 5.4955 -3.1192 2.0475 H 1 <0> 0.2594 35 N2 6.9462 -3.6915 0.6056 N.pl3 1 <0> -0.4831 36 H19 7.7150 -3.9973 1.2136 H 1 <0> 0.4823 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 20 1 9 4 5 ar 10 4 21 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 8 1 15 7 22 1 16 8 23 1 17 8 24 1 18 8 25 1 19 9 10 1 20 10 11 1 21 10 26 1 22 10 27 1 23 11 12 1 24 11 28 1 25 11 29 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 16 1 30 13 14 1 31 14 15 2 32 14 32 1 33 15 33 1 34 15 35 1 35 16 34 1 36 16 35 2 37 35 36 1 @MOLECULE ZINC02494543 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1181 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0524 3 C3 0.0057 -0.6883 -1.1997 C.ar 1 <0> -0.1486 4 C4 0.0244 -2.0706 -1.2107 C.ar 1 <0> -0.0775 5 C5 0.0391 -2.7719 -0.0203 C.ar 1 <0> -0.1193 6 C6 0.0355 -2.0879 1.1864 C.ar 1 <0> 0.1257 7 C7 0.0229 -0.7004 1.1947 C.ar 1 <0> -0.2066 8 O1 0.0500 -2.7755 2.3585 O.3 1 <0> -0.3114 9 C8 0.0452 -2.0055 3.5624 C.3 1 <0> 0.0600 10 C9 0.0632 -2.9458 4.7692 C.3 1 <0> -0.1186 11 C10 0.0581 -2.1215 6.0581 C.3 1 <0> -0.1376 12 C11 0.0761 -3.0618 7.2650 C.3 1 <0> 0.0921 13 N1 0.0712 -2.2725 8.4991 N.pl3 1 <0> -0.4083 14 C12 1.1701 -1.8151 9.1751 C.2 1 <0> 0.0251 15 C13 0.7146 -1.1389 10.2470 C.2 1 <0> 0.0040 16 N2 -0.6258 -1.1821 10.2260 N.pl3 1 <0> -0.4765 17 C14 -1.0184 -1.8552 9.1791 C.cat 1 <0> 0.2878 18 C15 0.0585 -4.2788 -0.0330 C.3 1 <0> -0.1062 19 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0740 20 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0718 21 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0646 22 H4 -0.0065 -0.1419 -2.1312 H 1 <0> 0.1269 23 H5 0.0272 -2.6027 -2.1505 H 1 <0> 0.1325 24 H6 0.0248 -0.1655 2.1329 H 1 <0> 0.1235 25 H7 0.9269 -1.3651 3.5876 H 1 <0> 0.0634 26 H8 -0.8529 -1.3888 3.5957 H 1 <0> 0.0628 27 H9 -0.8185 -3.5862 4.7440 H 1 <0> 0.0855 28 H10 0.9613 -3.5626 4.7359 H 1 <0> 0.0859 29 H11 0.9398 -1.4811 6.0833 H 1 <0> 0.0846 30 H12 -0.8400 -1.5047 6.0914 H 1 <0> 0.0825 31 H13 -0.8056 -3.7022 7.2398 H 1 <0> 0.1248 32 H14 0.9742 -3.6785 7.2317 H 1 <0> 0.1274 33 H15 2.2037 -1.9676 8.9017 H 1 <0> 0.2230 34 H16 1.3222 -0.6478 10.9927 H 1 <0> 0.2241 35 H17 -2.0446 -2.0487 8.9037 H 1 <0> 0.2599 36 H18 1.0908 -4.6288 -0.0409 H 1 <0> 0.0687 37 H19 -0.4463 -4.6561 0.8563 H 1 <0> 0.0677 38 H20 -0.4549 -4.6412 -0.9236 H 1 <0> 0.0673 39 H21 -1.2111 -0.7742 10.8832 H 1 <0> 0.4656 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 22 1 9 4 5 ar 10 4 23 1 11 5 6 ar 12 5 18 1 13 6 7 ar 14 6 8 1 15 7 24 1 16 8 9 1 17 9 10 1 18 9 25 1 19 9 26 1 20 10 11 1 21 10 27 1 22 10 28 1 23 11 12 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 31 1 28 12 32 1 29 13 17 1 30 13 14 1 31 14 15 2 32 14 33 1 33 15 16 1 34 15 34 1 35 16 17 2 36 16 39 1 37 17 35 1 38 18 36 1 39 18 37 1 40 18 38 1 @MOLECULE ZINC02494543 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1173 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0525 3 C3 0.0057 -0.6883 -1.1997 C.ar 1 <0> -0.1539 4 C4 0.0244 -2.0706 -1.2107 C.ar 1 <0> -0.0794 5 C5 0.0391 -2.7719 -0.0203 C.ar 1 <0> -0.1231 6 C6 0.0355 -2.0879 1.1864 C.ar 1 <0> 0.1313 7 C7 0.0229 -0.7004 1.1947 C.ar 1 <0> -0.2068 8 O1 0.0500 -2.7755 2.3585 O.3 1 <0> -0.3119 9 C8 0.0452 -2.0055 3.5624 C.3 1 <0> 0.0602 10 C9 0.0632 -2.9458 4.7692 C.3 1 <0> -0.1159 11 C10 0.0581 -2.1215 6.0581 C.3 1 <0> -0.1327 12 C11 0.0761 -3.0618 7.2650 C.3 1 <0> 0.1058 13 N1 0.0712 -2.2725 8.4991 N.pl3 1 <0> -0.4611 14 C12 1.1701 -1.8155 9.1754 C.2 1 <0> -0.0576 15 C13 0.7146 -1.1391 10.2471 C.2 1 <0> -0.0291 16 N2 -0.6258 -1.1819 10.2258 N.2 1 <0> -0.4954 17 C14 -1.0184 -1.8548 9.1789 C.2 1 <0> 0.1808 18 C15 0.0585 -4.2788 -0.0330 C.3 1 <0> -0.1050 19 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0729 20 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0697 21 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0659 22 H4 -0.0065 -0.1419 -2.1312 H 1 <0> 0.1241 23 H5 0.0272 -2.6027 -2.1505 H 1 <0> 0.1296 24 H6 0.0248 -0.1655 2.1329 H 1 <0> 0.1260 25 H7 0.9269 -1.3651 3.5876 H 1 <0> 0.0627 26 H8 -0.8529 -1.3888 3.5957 H 1 <0> 0.0630 27 H9 -0.8185 -3.5862 4.7440 H 1 <0> 0.0799 28 H10 0.9613 -3.5626 4.7359 H 1 <0> 0.0793 29 H11 0.9398 -1.4811 6.0833 H 1 <0> 0.0748 30 H12 -0.8400 -1.5047 6.0914 H 1 <0> 0.0756 31 H13 -0.8056 -3.7022 7.2398 H 1 <0> 0.0973 32 H14 0.9742 -3.6785 7.2317 H 1 <0> 0.0948 33 H15 2.2037 -1.9684 8.9022 H 1 <0> 0.1734 34 H16 1.3222 -0.6483 10.9930 H 1 <0> 0.1696 35 H17 -2.0446 -2.0479 8.9032 H 1 <0> 0.2036 36 H18 1.0908 -4.6288 -0.0409 H 1 <0> 0.0673 37 H19 -0.4463 -4.6561 0.8563 H 1 <0> 0.0689 38 H20 -0.4549 -4.6412 -0.9236 H 1 <0> 0.0649 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 22 1 9 4 5 ar 10 4 23 1 11 5 6 ar 12 5 18 1 13 6 7 ar 14 6 8 1 15 7 24 1 16 8 9 1 17 9 10 1 18 9 25 1 19 9 26 1 20 10 11 1 21 10 27 1 22 10 28 1 23 11 12 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 31 1 28 12 32 1 29 13 17 1 30 13 14 1 31 14 15 2 32 14 33 1 33 15 16 1 34 15 34 1 35 16 17 2 36 17 35 1 37 18 36 1 38 18 37 1 39 18 38 1 @MOLECULE ZINC02497081 38 39 0 0 0 SMALL USER_CHARGES 1-[6-(4-chlorophenoxy)hexyl]imidazole @ATOM 1 C1 -0.0167 1.3772 0.0096 C.ar 1 <0> -0.1406 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0692 3 C3 1.2091 -0.6804 -0.0131 C.ar 1 <0> -0.0741 4 C4 2.3994 0.0250 -0.0203 C.ar 1 <0> -0.0686 5 C5 2.3848 1.4063 -0.0127 C.ar 1 <0> -0.1984 6 C6 1.1757 2.0862 0.0020 C.ar 1 <0> 0.1363 7 O1 1.1592 3.4453 0.0090 O.3 1 <0> -0.3118 8 C7 2.4245 4.1095 0.0006 C.3 1 <0> 0.0565 9 C8 2.2057 5.6237 0.0102 C.3 1 <0> -0.1193 10 C9 3.5604 6.3348 0.0012 C.3 1 <0> -0.1164 11 C10 3.3417 7.8490 0.0108 C.3 1 <0> -0.1160 12 C11 4.6964 8.5601 0.0017 C.3 1 <0> -0.1355 13 C12 4.4776 10.0744 0.0114 C.3 1 <0> 0.1030 14 N1 5.7747 10.7552 0.0027 N.pl3 1 <0> -0.4605 15 C13 6.5017 11.1320 1.0997 C.2 1 <0> -0.0578 16 C14 7.6236 11.7189 0.6408 C.2 1 <0> -0.0297 17 N2 7.5784 11.7092 -0.6997 N.2 1 <0> -0.4960 18 C15 6.4739 11.1335 -1.0890 C.2 1 <0> 0.1802 19 Cl1 1.2300 -2.4163 -0.0227 Cl 1 <0> -0.0688 20 H1 -0.9590 1.9048 0.0170 H 1 <0> 0.1411 21 H2 -0.9260 -0.5564 0.0083 H 1 <0> 0.1414 22 H3 3.3405 -0.5047 -0.0314 H 1 <0> 0.1366 23 H4 3.3141 1.9566 -0.0186 H 1 <0> 0.1366 24 H5 2.9933 3.8189 0.8838 H 1 <0> 0.0644 25 H6 2.9767 3.8278 -0.8961 H 1 <0> 0.0645 26 H7 1.6369 5.9143 -0.8730 H 1 <0> 0.0762 27 H8 1.6536 5.9053 0.9069 H 1 <0> 0.0759 28 H9 4.1292 6.0442 0.8844 H 1 <0> 0.0673 29 H10 4.1126 6.0532 -0.8955 H 1 <0> 0.0678 30 H11 2.7729 8.1396 -0.8724 H 1 <0> 0.0698 31 H12 2.7895 8.1306 0.9074 H 1 <0> 0.0691 32 H13 5.2652 8.2695 0.8850 H 1 <0> 0.0714 33 H14 5.2485 8.2785 -0.8949 H 1 <0> 0.0722 34 H15 3.9088 10.3649 -0.8718 H 1 <0> 0.0948 35 H16 3.9254 10.3560 0.9080 H 1 <0> 0.0924 36 H17 6.2290 10.9848 2.1343 H 1 <0> 0.1730 37 H18 8.4179 12.1300 1.2461 H 1 <0> 0.1693 38 H19 6.1696 10.9839 -2.1143 H 1 <0> 0.2031 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 1 14 8 9 1 15 8 24 1 16 8 25 1 17 9 10 1 18 9 26 1 19 9 27 1 20 10 11 1 21 10 28 1 22 10 29 1 23 11 12 1 24 11 30 1 25 11 31 1 26 12 13 1 27 12 32 1 28 12 33 1 29 13 14 1 30 13 34 1 31 13 35 1 32 14 18 1 33 14 15 1 34 15 16 2 35 15 36 1 36 16 17 1 37 16 37 1 38 17 18 2 39 18 38 1 @MOLECULE ZINC02497081 39 40 0 0 0 SMALL USER_CHARGES 1-[6-(4-chlorophenoxy)hexyl]imidazole @ATOM 1 C1 -0.0167 1.3772 0.0096 C.ar 1 <0> -0.1384 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0682 3 C3 1.2091 -0.6804 -0.0131 C.ar 1 <0> -0.0716 4 C4 2.3994 0.0250 -0.0203 C.ar 1 <0> -0.0693 5 C5 2.3848 1.4063 -0.0127 C.ar 1 <0> -0.1984 6 C6 1.1757 2.0862 0.0020 C.ar 1 <0> 0.1324 7 O1 1.1592 3.4453 0.0090 O.3 1 <0> -0.3121 8 C7 2.4245 4.1095 0.0006 C.3 1 <0> 0.0566 9 C8 2.2057 5.6237 0.0102 C.3 1 <0> -0.1208 10 C9 3.5604 6.3348 0.0012 C.3 1 <0> -0.1166 11 C10 3.3417 7.8490 0.0108 C.3 1 <0> -0.1181 12 C11 4.6964 8.5601 0.0017 C.3 1 <0> -0.1402 13 C12 4.4776 10.0744 0.0114 C.3 1 <0> 0.0895 14 N1 5.7747 10.7552 0.0027 N.pl3 1 <0> -0.4091 15 C13 6.5017 11.1320 1.0997 C.2 1 <0> 0.0227 16 C14 7.6236 11.7189 0.6408 C.2 1 <0> 0.0044 17 C15 6.4739 11.1335 -1.0890 C.cat 1 <0> 0.2858 18 Cl1 1.2300 -2.4163 -0.0227 Cl 1 <0> -0.0640 19 H1 -0.9590 1.9048 0.0170 H 1 <0> 0.1417 20 H2 -0.9260 -0.5564 0.0083 H 1 <0> 0.1432 21 H3 3.3405 -0.5047 -0.0314 H 1 <0> 0.1373 22 H4 3.3141 1.9566 -0.0186 H 1 <0> 0.1347 23 H5 2.9933 3.8189 0.8838 H 1 <0> 0.0640 24 H6 2.9767 3.8278 -0.8961 H 1 <0> 0.0638 25 H7 1.6369 5.9143 -0.8730 H 1 <0> 0.0776 26 H8 1.6536 5.9053 0.9069 H 1 <0> 0.0777 27 H9 4.1292 6.0442 0.8844 H 1 <0> 0.0695 28 H10 4.1126 6.0532 -0.8955 H 1 <0> 0.0691 29 H11 2.7729 8.1396 -0.8724 H 1 <0> 0.0756 30 H12 2.7895 8.1306 0.9074 H 1 <0> 0.0759 31 H13 5.2652 8.2695 0.8850 H 1 <0> 0.0810 32 H14 5.2485 8.2785 -0.8949 H 1 <0> 0.0790 33 H15 3.9088 10.3649 -0.8718 H 1 <0> 0.1218 34 H16 3.9254 10.3560 0.9080 H 1 <0> 0.1243 35 H17 6.2290 10.9848 2.1343 H 1 <0> 0.2214 36 H18 8.4179 12.1300 1.2461 H 1 <0> 0.2227 37 H19 6.1696 10.9839 -2.1143 H 1 <0> 0.2581 38 N2 7.5775 11.7087 -0.6989 N.pl3 1 <0> -0.4842 39 H20 8.2983 12.0936 -1.3207 H 1 <0> 0.4815 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 22 1 12 6 7 1 13 7 8 1 14 8 9 1 15 8 23 1 16 8 24 1 17 9 10 1 18 9 25 1 19 9 26 1 20 10 11 1 21 10 27 1 22 10 28 1 23 11 12 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 31 1 28 12 32 1 29 13 14 1 30 13 33 1 31 13 34 1 32 14 17 1 33 14 15 1 34 15 16 2 35 15 35 1 36 16 36 1 37 16 38 1 38 17 37 1 39 17 38 2 40 38 39 1 @MOLECULE ZINC02497135 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1154 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1196 3 C3 0.0057 -0.6877 -1.2000 C.ar 1 <0> -0.0772 4 C4 0.0240 -2.0688 -1.2103 C.ar 1 <0> -0.2108 5 C5 0.0391 -2.7702 -0.0132 C.ar 1 <0> 0.1229 6 C6 0.0359 -2.0821 1.1912 C.ar 1 <0> -0.1488 7 C7 0.0229 -0.7005 1.1961 C.ar 1 <0> -0.0446 8 C8 0.0251 0.0478 2.5041 C.3 1 <0> -0.1206 9 O1 0.0567 -4.1291 -0.0207 O.3 1 <0> -0.3171 10 C9 0.0584 -4.7708 -1.2975 C.3 1 <0> 0.0587 11 C10 0.0790 -6.2886 -1.1053 C.3 1 <0> -0.1194 12 C11 0.0810 -6.9757 -2.4724 C.3 1 <0> -0.1159 13 C12 0.1016 -8.4935 -2.2802 C.3 1 <0> -0.1393 14 C13 0.1035 -9.1806 -3.6473 C.3 1 <0> 0.0898 15 N1 0.1232 -10.6339 -3.4633 N.pl3 1 <0> -0.4077 16 C14 1.2358 -11.4246 -3.3610 C.2 1 <0> 0.0250 17 C15 0.8016 -12.6893 -3.2010 C.2 1 <0> 0.0037 18 N2 -0.5395 -12.6713 -3.2055 N.pl3 1 <0> -0.4767 19 C16 -0.9529 -11.4428 -3.3572 C.cat 1 <0> 0.2872 20 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0704 21 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0661 22 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0697 23 H4 -0.0061 -0.1413 -2.1315 H 1 <0> 0.1260 24 H5 0.0261 -2.6023 -2.1493 H 1 <0> 0.1246 25 H6 0.0477 -2.6258 2.1243 H 1 <0> 0.1303 26 H7 -1.0019 0.2143 2.8292 H 1 <0> 0.0759 27 H8 0.5541 -0.5371 3.2565 H 1 <0> 0.0697 28 H9 0.5247 1.0077 2.3728 H 1 <0> 0.0740 29 H10 -0.8381 -4.4865 -1.8483 H 1 <0> 0.0628 30 H11 0.9417 -4.4635 -1.8574 H 1 <0> 0.0630 31 H12 0.9756 -6.5730 -0.5545 H 1 <0> 0.0777 32 H13 -0.8042 -6.5960 -0.5454 H 1 <0> 0.0773 33 H14 -0.8156 -6.6913 -3.0232 H 1 <0> 0.0770 34 H15 0.9642 -6.6683 -3.0323 H 1 <0> 0.0773 35 H16 0.9981 -8.7778 -1.7294 H 1 <0> 0.0832 36 H17 -0.7817 -8.8008 -1.7203 H 1 <0> 0.0812 37 H18 -0.7931 -8.8962 -4.1981 H 1 <0> 0.1227 38 H19 0.9867 -8.8732 -4.2072 H 1 <0> 0.1254 39 H20 2.2642 -11.0972 -3.4012 H 1 <0> 0.2227 40 H21 1.4242 -13.5646 -3.0887 H 1 <0> 0.2239 41 H22 -1.9847 -11.1259 -3.3943 H 1 <0> 0.2595 42 H23 -1.1118 -13.4483 -3.1077 H 1 <0> 0.4654 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 23 1 9 4 5 ar 10 4 24 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 25 1 15 7 8 1 16 8 26 1 17 8 27 1 18 8 28 1 19 9 10 1 20 10 11 1 21 10 29 1 22 10 30 1 23 11 12 1 24 11 31 1 25 11 32 1 26 12 13 1 27 12 33 1 28 12 34 1 29 13 14 1 30 13 35 1 31 13 36 1 32 14 15 1 33 14 37 1 34 14 38 1 35 15 19 1 36 15 16 1 37 16 17 2 38 16 39 1 39 17 18 1 40 17 40 1 41 18 19 2 42 18 42 1 43 19 41 1 @MOLECULE ZINC02497135 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1126 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1251 3 C3 0.0057 -0.6877 -1.2000 C.ar 1 <0> -0.0769 4 C4 0.0240 -2.0688 -1.2103 C.ar 1 <0> -0.2112 5 C5 0.0391 -2.7702 -0.0132 C.ar 1 <0> 0.1280 6 C6 0.0359 -2.0821 1.1912 C.ar 1 <0> -0.1507 7 C7 0.0229 -0.7005 1.1961 C.ar 1 <0> -0.0467 8 C8 0.0251 0.0478 2.5041 C.3 1 <0> -0.1185 9 O1 0.0567 -4.1291 -0.0207 O.3 1 <0> -0.3162 10 C9 0.0584 -4.7708 -1.2975 C.3 1 <0> 0.0598 11 C10 0.0790 -6.2886 -1.1053 C.3 1 <0> -0.1188 12 C11 0.0810 -6.9757 -2.4724 C.3 1 <0> -0.1138 13 C12 0.1016 -8.4935 -2.2802 C.3 1 <0> -0.1344 14 C13 0.1035 -9.1806 -3.6473 C.3 1 <0> 0.1036 15 N1 0.1232 -10.6339 -3.4633 N.pl3 1 <0> -0.4606 16 C14 1.2358 -11.4246 -3.3615 C.2 1 <0> -0.0577 17 C15 0.8017 -12.6893 -3.2013 C.2 1 <0> -0.0296 18 N2 -0.5395 -12.6712 -3.2052 N.2 1 <0> -0.4958 19 C16 -0.9529 -11.4428 -3.3567 C.2 1 <0> 0.1805 20 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0683 21 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0646 22 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0680 23 H4 -0.0061 -0.1413 -2.1315 H 1 <0> 0.1247 24 H5 0.0261 -2.6023 -2.1493 H 1 <0> 0.1261 25 H6 0.0477 -2.6258 2.1243 H 1 <0> 0.1300 26 H7 -1.0019 0.2143 2.8292 H 1 <0> 0.0743 27 H8 0.5541 -0.5371 3.2565 H 1 <0> 0.0689 28 H9 0.5247 1.0077 2.3728 H 1 <0> 0.0721 29 H10 -0.8381 -4.4865 -1.8483 H 1 <0> 0.0625 30 H11 0.9417 -4.4635 -1.8574 H 1 <0> 0.0622 31 H12 0.9756 -6.5730 -0.5545 H 1 <0> 0.0758 32 H13 -0.8042 -6.5960 -0.5454 H 1 <0> 0.0762 33 H14 -0.8156 -6.6913 -3.0232 H 1 <0> 0.0711 34 H15 0.9642 -6.6683 -3.0323 H 1 <0> 0.0705 35 H16 0.9981 -8.7778 -1.7294 H 1 <0> 0.0734 36 H17 -0.7817 -8.8008 -1.7203 H 1 <0> 0.0742 37 H18 -0.7931 -8.8962 -4.1981 H 1 <0> 0.0952 38 H19 0.9867 -8.8732 -4.2072 H 1 <0> 0.0927 39 H20 2.2642 -11.0973 -3.4021 H 1 <0> 0.1731 40 H21 1.4242 -13.5647 -3.0893 H 1 <0> 0.1694 41 H22 -1.9847 -11.1258 -3.3934 H 1 <0> 0.2033 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 23 1 9 4 5 ar 10 4 24 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 25 1 15 7 8 1 16 8 26 1 17 8 27 1 18 8 28 1 19 9 10 1 20 10 11 1 21 10 29 1 22 10 30 1 23 11 12 1 24 11 31 1 25 11 32 1 26 12 13 1 27 12 33 1 28 12 34 1 29 13 14 1 30 13 35 1 31 13 36 1 32 14 15 1 33 14 37 1 34 14 38 1 35 15 19 1 36 15 16 1 37 16 17 2 38 16 39 1 39 17 18 1 40 17 40 1 41 18 19 2 42 19 41 1 @MOLECULE ZINC02497234 38 39 0 0 0 SMALL USER_CHARGES 1-[6-(2-bromophenoxy)hexyl]imidazole @ATOM 1 C1 1.4167 0.0941 -8.6583 C.ar 1 <0> -0.0636 2 C2 0.7964 0.5183 -9.8191 C.ar 1 <0> -0.1531 3 C3 -0.3417 1.3002 -9.7515 C.ar 1 <0> -0.0526 4 C4 -0.8626 1.6595 -8.5224 C.ar 1 <0> -0.1286 5 C5 -0.2417 1.2344 -7.3562 C.ar 1 <0> 0.1575 6 C6 0.9034 0.4546 -7.4275 C.ar 1 <0> -0.2056 7 O1 -0.7516 1.5860 -6.1463 O.3 1 <0> -0.3015 8 C7 -0.0604 1.1126 -4.9886 C.3 1 <0> 0.0566 9 C8 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1187 10 C9 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1157 11 C10 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1161 12 C11 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1352 13 C12 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1029 14 N1 -0.0203 1.0939 2.4537 N.pl3 1 <0> -0.4603 15 C13 -0.2549 -0.0808 3.1160 C.2 1 <0> -0.0577 16 C14 0.6181 -0.1318 4.1401 C.2 1 <0> -0.0299 17 N2 1.3592 0.9858 4.1096 N.2 1 <0> -0.4960 18 C15 0.9824 1.7247 3.1021 C.2 1 <0> 0.1801 19 Br1 -2.4190 2.7295 -8.4302 Br 1 <0> -0.0363 20 H1 2.3059 -0.5164 -8.7141 H 1 <0> 0.1325 21 H2 1.2018 0.2386 -10.7802 H 1 <0> 0.1343 22 H3 -0.8240 1.6308 -10.6595 H 1 <0> 0.1395 23 H4 1.3909 0.1263 -6.5215 H 1 <0> 0.1356 24 H5 0.9622 1.4899 -4.9964 H 1 <0> 0.0647 25 H6 -0.0456 0.0228 -4.9946 H 1 <0> 0.0646 26 H7 -1.7991 1.2288 -3.7221 H 1 <0> 0.0765 27 H8 -0.7913 2.6960 -3.7239 H 1 <0> 0.0767 28 H9 0.9860 1.4765 -2.4981 H 1 <0> 0.0675 29 H10 -0.0218 0.0093 -2.4963 H 1 <0> 0.0670 30 H11 -1.7753 1.2154 -1.2238 H 1 <0> 0.0692 31 H12 -0.7675 2.6825 -1.2255 H 1 <0> 0.0699 32 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.0713 33 H14 1.0099 1.4631 0.0003 H 1 <0> 0.0721 34 H15 -0.7436 2.6691 1.2728 H 1 <0> 0.0948 35 H16 -1.7514 1.2020 1.2746 H 1 <0> 0.0924 36 H17 -0.9961 -0.8248 2.8642 H 1 <0> 0.1729 37 H18 0.7030 -0.9301 4.8625 H 1 <0> 0.1693 38 H19 1.4032 2.6818 2.8313 H 1 <0> 0.2031 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 7 1 12 6 23 1 13 7 8 1 14 8 9 1 15 8 24 1 16 8 25 1 17 9 10 1 18 9 26 1 19 9 27 1 20 10 11 1 21 10 28 1 22 10 29 1 23 11 12 1 24 11 30 1 25 11 31 1 26 12 13 1 27 12 32 1 28 12 33 1 29 13 14 1 30 13 34 1 31 13 35 1 32 14 18 1 33 14 15 1 34 15 16 2 35 15 36 1 36 16 17 1 37 16 37 1 38 17 18 2 39 18 38 1 @MOLECULE ZINC02497234 39 40 0 0 0 SMALL USER_CHARGES 1-[6-(2-bromophenoxy)hexyl]imidazole @ATOM 1 C1 1.4167 0.0941 -8.6583 C.ar 1 <0> -0.0639 2 C2 0.7964 0.5183 -9.8191 C.ar 1 <0> -0.1495 3 C3 -0.3417 1.3002 -9.7515 C.ar 1 <0> -0.0513 4 C4 -0.8626 1.6595 -8.5224 C.ar 1 <0> -0.1271 5 C5 -0.2417 1.2344 -7.3562 C.ar 1 <0> 0.1541 6 C6 0.9034 0.4546 -7.4275 C.ar 1 <0> -0.2058 7 O1 -0.7516 1.5860 -6.1463 O.3 1 <0> -0.3019 8 C7 -0.0604 1.1126 -4.9886 C.3 1 <0> 0.0568 9 C8 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1203 10 C9 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1160 11 C10 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1182 12 C11 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1400 13 C12 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0894 14 N1 -0.0203 1.0939 2.4537 N.pl3 1 <0> -0.4089 15 C13 -0.2549 -0.0808 3.1160 C.2 1 <0> 0.0228 16 C14 0.6181 -0.1318 4.1401 C.2 1 <0> 0.0042 17 C15 0.9824 1.7247 3.1021 C.cat 1 <0> 0.2858 18 Br1 -2.4190 2.7295 -8.4302 Br 1 <0> -0.0343 19 H1 2.3059 -0.5164 -8.7141 H 1 <0> 0.1333 20 H2 1.2018 0.2386 -10.7802 H 1 <0> 0.1362 21 H3 -0.8240 1.6308 -10.6595 H 1 <0> 0.1413 22 H4 1.3909 0.1263 -6.5215 H 1 <0> 0.1338 23 H5 0.9622 1.4899 -4.9964 H 1 <0> 0.0639 24 H6 -0.0456 0.0228 -4.9946 H 1 <0> 0.0641 25 H7 -1.7991 1.2288 -3.7221 H 1 <0> 0.0783 26 H8 -0.7913 2.6960 -3.7239 H 1 <0> 0.0781 27 H9 0.9860 1.4765 -2.4981 H 1 <0> 0.0688 28 H10 -0.0218 0.0093 -2.4963 H 1 <0> 0.0692 29 H11 -1.7753 1.2154 -1.2238 H 1 <0> 0.0760 30 H12 -0.7675 2.6825 -1.2255 H 1 <0> 0.0757 31 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.0809 32 H14 1.0099 1.4631 0.0003 H 1 <0> 0.0789 33 H15 -0.7436 2.6691 1.2728 H 1 <0> 0.1218 34 H16 -1.7514 1.2020 1.2746 H 1 <0> 0.1244 35 H17 -0.9961 -0.8248 2.8642 H 1 <0> 0.2213 36 H18 0.7030 -0.9301 4.8625 H 1 <0> 0.2227 37 H19 1.4032 2.6818 2.8313 H 1 <0> 0.2581 38 N2 1.3582 0.9855 4.1087 N.pl3 1 <0> -0.4843 39 H20 2.1043 1.2222 4.7732 H 1 <0> 0.4815 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 7 1 12 6 22 1 13 7 8 1 14 8 9 1 15 8 23 1 16 8 24 1 17 9 10 1 18 9 25 1 19 9 26 1 20 10 11 1 21 10 27 1 22 10 28 1 23 11 12 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 31 1 28 12 32 1 29 13 14 1 30 13 33 1 31 13 34 1 32 14 17 1 33 14 15 1 34 15 16 2 35 15 35 1 36 16 36 1 37 16 38 1 38 17 37 1 39 17 38 2 40 38 39 1 @MOLECULE ZINC03106044 29 30 0 0 0 SMALL USER_CHARGES 1-[3-(4-bromophenoxy)propyl]imidazole @ATOM 1 C1 -0.0167 1.3772 0.0096 C.ar 1 <0> -0.1454 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0493 3 C3 1.2088 -0.6804 -0.0127 C.ar 1 <0> -0.1295 4 C4 2.3991 0.0247 -0.0198 C.ar 1 <0> -0.0487 5 C5 2.3848 1.4061 -0.0122 C.ar 1 <0> -0.2046 6 C6 1.1757 2.0862 0.0020 C.ar 1 <0> 0.1458 7 O1 1.1595 3.4452 0.0090 O.3 1 <0> -0.3089 8 C7 2.4248 4.1092 0.0006 C.3 1 <0> 0.0612 9 C8 2.2062 5.6235 0.0102 C.3 1 <0> -0.1369 10 C9 3.5610 6.3344 0.0011 C.3 1 <0> 0.1097 11 N1 3.3517 7.7843 0.0104 N.pl3 1 <0> -0.4613 12 C10 3.2308 8.5945 -1.0862 C.2 1 <0> -0.0570 13 C11 3.0480 9.8472 -0.6269 C.2 1 <0> -0.0273 14 N2 3.0663 9.8044 0.7136 N.2 1 <0> -0.4939 15 C12 3.2478 8.5720 1.1024 C.2 1 <0> 0.1827 16 Br1 1.2315 -2.5712 -0.0224 Br 1 <0> -0.0475 17 H1 -0.9590 1.9048 0.0169 H 1 <0> 0.1414 18 H2 -0.9260 -0.5564 0.0079 H 1 <0> 0.1414 19 H3 3.3401 -0.5051 -0.0309 H 1 <0> 0.1367 20 H4 3.3142 1.9561 -0.0178 H 1 <0> 0.1368 21 H5 2.9936 3.8185 0.8838 H 1 <0> 0.0700 22 H6 2.9769 3.8275 -0.8961 H 1 <0> 0.0693 23 H7 1.6374 5.9141 -0.8730 H 1 <0> 0.0845 24 H8 1.6541 5.9051 0.9068 H 1 <0> 0.0853 25 H9 4.1298 6.0437 0.8844 H 1 <0> 0.0991 26 H10 4.1131 6.0527 -0.8955 H 1 <0> 0.0967 27 H11 3.2716 8.2878 -2.1209 H 1 <0> 0.1745 28 H12 2.9153 10.7320 -1.2319 H 1 <0> 0.1705 29 H13 3.3049 8.2373 2.1277 H 1 <0> 0.2046 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 20 1 12 6 7 1 13 7 8 1 14 8 9 1 15 8 21 1 16 8 22 1 17 9 10 1 18 9 23 1 19 9 24 1 20 10 11 1 21 10 25 1 22 10 26 1 23 11 15 1 24 11 12 1 25 12 13 2 26 12 27 1 27 13 14 1 28 13 28 1 29 14 15 2 30 15 29 1 @MOLECULE ZINC03106044 30 31 0 0 0 SMALL USER_CHARGES 1-[3-(4-bromophenoxy)propyl]imidazole @ATOM 1 C1 -0.0167 1.3772 0.0096 C.ar 1 <0> -0.1412 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0481 3 C3 1.2088 -0.6804 -0.0127 C.ar 1 <0> -0.1241 4 C4 2.3991 0.0247 -0.0198 C.ar 1 <0> -0.0490 5 C5 2.3848 1.4061 -0.0122 C.ar 1 <0> -0.2030 6 C6 1.1757 2.0862 0.0020 C.ar 1 <0> 0.1375 7 O1 1.1595 3.4452 0.0090 O.3 1 <0> -0.3101 8 C7 2.4248 4.1092 0.0006 C.3 1 <0> 0.0597 9 C8 2.2062 5.6235 0.0102 C.3 1 <0> -0.1422 10 C9 3.5610 6.3344 0.0011 C.3 1 <0> 0.0965 11 N1 3.3517 7.7843 0.0104 N.pl3 1 <0> -0.4106 12 C10 3.2308 8.5945 -1.0862 C.2 1 <0> 0.0240 13 C11 3.0480 9.8472 -0.6269 C.2 1 <0> 0.0060 14 C12 3.2478 8.5720 1.1024 C.cat 1 <0> 0.2894 15 Br1 1.2315 -2.5712 -0.0224 Br 1 <0> -0.0379 16 H1 -0.9590 1.9048 0.0169 H 1 <0> 0.1419 17 H2 -0.9260 -0.5564 0.0079 H 1 <0> 0.1444 18 H3 3.3401 -0.5051 -0.0309 H 1 <0> 0.1390 19 H4 3.3142 1.9561 -0.0178 H 1 <0> 0.1351 20 H5 2.9936 3.8185 0.8838 H 1 <0> 0.0737 21 H6 2.9769 3.8275 -0.8961 H 1 <0> 0.0739 22 H7 1.6374 5.9141 -0.8730 H 1 <0> 0.0935 23 H8 1.6541 5.9051 0.9068 H 1 <0> 0.0916 24 H9 4.1298 6.0437 0.8844 H 1 <0> 0.1259 25 H10 4.1131 6.0527 -0.8955 H 1 <0> 0.1285 26 H11 3.2716 8.2878 -2.1209 H 1 <0> 0.2227 27 H12 2.9153 10.7320 -1.2319 H 1 <0> 0.2238 28 H13 3.3049 8.2373 2.1277 H 1 <0> 0.2596 29 N2 3.0664 9.8033 0.7128 N.pl3 1 <0> -0.4829 30 H14 2.9552 10.6126 1.3348 H 1 <0> 0.4825 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 19 1 12 6 7 1 13 7 8 1 14 8 9 1 15 8 20 1 16 8 21 1 17 9 10 1 18 9 22 1 19 9 23 1 20 10 11 1 21 10 24 1 22 10 25 1 23 11 14 1 24 11 12 1 25 12 13 2 26 12 26 1 27 13 27 1 28 13 29 1 29 14 28 1 30 14 29 2 31 29 30 1 @MOLECULE ZINC00352987 40 43 0 0 0 SMALL USER_CHARGES N-(3-pyridylmethyl)-2-BLAHyl-acetamide @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1217 2 C2 1.1891 1.7783 0.0003 C.ar 1 <0> -0.1082 3 C3 1.2024 3.1419 0.0075 C.ar 1 <0> -0.1094 4 C4 -0.0056 3.8470 0.0228 C.ar 1 <0> -0.0012 5 C5 -1.2303 3.1348 0.0306 C.ar 1 <0> -0.0639 6 C6 -1.2068 1.7311 0.0172 C.ar 1 <0> -0.0960 7 C7 -2.4453 3.8462 0.0459 C.ar 1 <0> -0.0837 8 C8 -2.4645 5.2020 0.0529 C.ar 1 <0> -0.0884 9 C9 -1.2842 5.9538 0.0453 C.ar 1 <0> 0.0420 10 C10 -0.0467 5.3035 0.0305 C.ar 1 <0> -0.1082 11 C11 0.9608 6.3621 0.0264 C.2 1 <0> -0.1543 12 C12 0.2832 7.5220 0.0386 C.2 1 <0> 0.0147 13 O1 -1.0380 7.2797 0.0496 O.3 1 <0> -0.1765 14 C13 2.4576 6.1877 0.0121 C.3 1 <0> -0.0716 15 C14 2.9294 6.0133 -1.4085 C.2 1 <0> 0.5118 16 O2 2.1290 6.0291 -2.3196 O.2 1 <0> -0.5201 17 N1 4.2408 5.8398 -1.6666 N.am 1 <0> -0.7311 18 C15 4.6995 5.6703 -3.0475 C.3 1 <0> 0.1669 19 C16 6.1963 5.4959 -3.0619 C.ar 1 <0> -0.1640 20 C17 7.0305 6.5980 -3.1742 C.ar 1 <0> -0.0560 21 C18 8.4011 6.3902 -3.1785 C.ar 1 <0> -0.1732 22 C19 8.8870 5.0998 -3.0814 C.ar 1 <0> 0.1072 23 N2 8.0637 4.0749 -2.9810 N.ar 1 <0> -0.4842 24 C20 6.7547 4.2354 -2.9691 C.ar 1 <0> 0.1188 25 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1254 26 H2 2.1231 1.2363 -0.0119 H 1 <0> 0.1244 27 H3 2.1416 3.6751 0.0017 H 1 <0> 0.1202 28 H4 -2.1316 1.1732 0.0182 H 1 <0> 0.1304 29 H5 -3.3783 3.3024 0.0515 H 1 <0> 0.1401 30 H6 -3.4150 5.7147 0.0644 H 1 <0> 0.1332 31 H7 0.7338 8.5035 0.0393 H 1 <0> 0.2087 32 H8 2.9302 7.0687 0.4463 H 1 <0> 0.1081 33 H9 2.7263 5.3067 0.5949 H 1 <0> 0.1062 34 H10 4.8810 5.8272 -0.9379 H 1 <0> 0.4018 35 H11 4.2268 4.7893 -3.4818 H 1 <0> 0.0809 36 H12 4.4307 6.5513 -3.6304 H 1 <0> 0.0793 37 H13 6.6222 7.5947 -3.2525 H 1 <0> 0.1368 38 H14 9.0806 7.2257 -3.2608 H 1 <0> 0.1390 39 H15 9.9534 4.9291 -3.0882 H 1 <0> 0.1590 40 H16 6.1118 3.3716 -2.8855 H 1 <0> 0.1569 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 27 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 28 1 13 7 8 ar 14 7 29 1 15 8 9 ar 16 8 30 1 17 9 13 1 18 9 10 ar 19 10 11 1 20 11 12 2 21 11 14 1 22 12 13 1 23 12 31 1 24 14 15 1 25 14 32 1 26 14 33 1 27 15 16 2 28 15 17 am 29 17 18 1 30 17 34 1 31 18 19 1 32 18 35 1 33 18 36 1 34 19 24 ar 35 19 20 ar 36 20 21 ar 37 20 37 1 38 21 22 ar 39 21 38 1 40 22 23 ar 41 22 39 1 42 23 24 ar 43 24 40 1 @MOLECULE ZINC03878453 53 55 0 0 0 SMALL USER_CHARGES 3-[5-methyl-3-(4-methylpent-3-enyl)-8,10-dioxaspiro[5.5]undec-2-en-9-yl]pyridine @ATOM 1 C1 -3.9912 4.5317 1.6312 C.3 1 <0> -0.1502 2 C2 -2.9230 4.2583 0.5705 C.3 1 <0> -0.0694 3 H1 -2.0373 4.8585 0.7794 H 1 <0> 0.0829 4 C3 -3.4719 4.6086 -0.8146 C.3 1 <0> -0.0824 5 C4 -4.5181 3.6133 -1.2230 C.2 1 <0> -0.1100 6 C5 -4.6723 2.4530 -0.6704 C.2 1 <0> -0.1611 7 C6 -3.8315 1.9444 0.4642 C.3 1 <0> -0.0751 8 C7 -2.5525 2.7720 0.5840 C.3 1 <0> -0.1210 9 C8 -1.6237 2.4640 -0.5928 C.3 1 <0> 0.0674 10 O1 -0.3834 3.1512 -0.3981 O.3 1 <0> -0.3839 11 C9 0.2748 2.8154 0.8258 C.3 1 <0> 0.2980 12 O2 -0.5820 3.1222 1.9284 O.3 1 <0> -0.3801 13 C10 -1.8360 2.4335 1.8933 C.3 1 <0> 0.0650 14 C11 1.5500 3.6097 0.9446 C.ar 1 <0> -0.1401 15 C12 2.3705 3.4589 2.0523 C.ar 1 <0> -0.0474 16 C13 3.5337 4.2102 2.1190 C.ar 1 <0> -0.1767 17 C14 3.8347 5.0786 1.0865 C.ar 1 <0> 0.1065 18 N1 3.0307 5.1963 0.0481 N.ar 1 <0> -0.4870 19 C15 1.9192 4.4934 -0.0515 C.ar 1 <0> 0.1354 20 C16 -5.4484 3.9887 -2.3476 C.3 1 <0> -0.0827 21 C17 -6.6203 4.7995 -1.7909 C.3 1 <0> -0.0859 22 C18 -7.5506 5.1749 -2.9155 C.2 1 <0> -0.1687 23 C19 -8.8213 4.8639 -2.8459 C.2 1 <0> -0.1330 24 C20 -9.3763 4.2379 -1.5924 C.3 1 <0> -0.1184 25 C21 -9.7280 5.1322 -4.0193 C.3 1 <0> -0.1186 26 H2 -3.6038 4.2643 2.6143 H 1 <0> 0.0540 27 H3 -4.2527 5.5898 1.6192 H 1 <0> 0.0552 28 H4 -4.8781 3.9358 1.4157 H 1 <0> 0.0605 29 H5 -3.9125 5.6052 -0.7871 H 1 <0> 0.0742 30 H6 -2.6586 4.5931 -1.5401 H 1 <0> 0.0782 31 H7 -5.4542 1.8113 -1.0490 H 1 <0> 0.1050 32 H8 -3.5713 0.9017 0.2823 H 1 <0> 0.0722 33 H9 -4.3969 2.0167 1.3933 H 1 <0> 0.0816 34 H10 -2.0861 2.8013 -1.5205 H 1 <0> 0.1090 35 H11 -1.4419 1.3906 -0.6450 H 1 <0> 0.0547 36 H12 0.5082 1.7507 0.8324 H 1 <0> 0.0678 37 H13 -2.4495 2.7491 2.7371 H 1 <0> 0.1047 38 H14 -1.6653 1.3583 1.9483 H 1 <0> 0.0559 39 H15 2.1099 2.7721 2.8440 H 1 <0> 0.1373 40 H16 4.1964 4.1180 2.9667 H 1 <0> 0.1395 41 H17 4.7387 5.6678 1.1311 H 1 <0> 0.1586 42 H18 1.2880 4.6131 -0.9197 H 1 <0> 0.1654 43 H19 -4.9085 4.5873 -3.0813 H 1 <0> 0.0686 44 H20 -5.8262 3.0840 -2.8239 H 1 <0> 0.0669 45 H21 -7.1602 4.2010 -1.0572 H 1 <0> 0.0708 46 H22 -6.2425 5.7042 -1.3146 H 1 <0> 0.0690 47 H23 -7.1698 5.7003 -3.7788 H 1 <0> 0.1076 48 H24 -9.1530 4.8766 -0.7378 H 1 <0> 0.0653 49 H25 -10.4561 4.1256 -1.6898 H 1 <0> 0.0596 50 H26 -8.9211 3.2589 -1.4430 H 1 <0> 0.0652 51 H27 -9.7386 4.2627 -4.6766 H 1 <0> 0.0669 52 H28 -10.7383 5.3285 -3.6603 H 1 <0> 0.0615 53 H29 -9.3631 5.9994 -4.5697 H 1 <0> 0.0615 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 1 9 4 29 1 10 4 30 1 11 5 6 2 12 5 20 1 13 6 7 1 14 6 31 1 15 7 8 1 16 7 32 1 17 7 33 1 18 8 13 1 19 8 9 1 20 9 10 1 21 9 34 1 22 9 35 1 23 10 11 1 24 11 12 1 25 11 14 1 26 11 36 1 27 12 13 1 28 13 37 1 29 13 38 1 30 14 19 ar 31 14 15 ar 32 15 16 ar 33 15 39 1 34 16 17 ar 35 16 40 1 36 17 18 ar 37 17 41 1 38 18 19 ar 39 19 42 1 40 20 21 1 41 20 43 1 42 20 44 1 43 21 22 1 44 21 45 1 45 21 46 1 46 22 23 2 47 22 47 1 48 23 24 1 49 23 25 1 50 24 48 1 51 24 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 25 53 1 @MOLECULE ZINC03878454 53 55 0 0 0 SMALL USER_CHARGES 3-[5-methyl-3-(4-methylpent-3-enyl)-8,10-dioxaspiro[5.5]undec-2-en-9-yl]pyridine @ATOM 1 C1 0.2445 -1.9433 4.6286 C.3 1 <0> -0.1706 2 C2 0.5172 -0.6368 3.8805 C.3 1 <0> -0.0648 3 H1 1.4370 -0.7305 3.3032 H 1 <0> 0.0677 4 C3 -0.6508 -0.3288 2.9407 C.3 1 <0> -0.0827 5 C4 -0.5268 1.0661 2.4018 C.2 1 <0> -0.1132 6 C5 0.2315 1.9796 2.9177 C.2 1 <0> -0.1617 7 C6 1.0927 1.7711 4.1293 C.3 1 <0> -0.0746 8 C7 0.6524 0.5154 4.8808 C.3 1 <0> -0.1223 9 C8 1.6942 0.1546 5.9422 C.3 1 <0> 0.0681 10 O1 1.2064 -0.9441 6.7189 O.3 1 <0> -0.3751 11 C9 -0.0489 -0.6883 7.3536 C.3 1 <0> 0.2972 12 O2 -1.0299 -0.3740 6.3619 O.3 1 <0> -0.3794 13 C10 -0.6955 0.7646 5.5615 C.3 1 <0> 0.0690 14 C11 -0.4829 -1.9115 8.1194 C.ar 1 <0> -0.1389 15 C12 0.3096 -2.4205 9.1372 C.ar 1 <0> -0.0475 16 C13 -0.1318 -3.5448 9.8176 C.ar 1 <0> -0.1765 17 C14 -1.3338 -4.1229 9.4548 C.ar 1 <0> 0.1065 18 N1 -2.0592 -3.6144 8.4781 N.ar 1 <0> -0.4866 19 C15 -1.6727 -2.5435 7.8124 C.ar 1 <0> 0.1348 20 C16 -1.3314 1.4245 1.1790 C.3 1 <0> -0.0823 21 C17 -0.5632 1.0085 -0.0770 C.3 1 <0> -0.0905 22 C18 -1.3678 1.3669 -1.2998 C.2 1 <0> -0.1675 23 C19 -0.8246 2.0791 -2.2557 C.2 1 <0> -0.1334 24 C20 0.6522 2.3775 -2.2268 C.3 1 <0> -0.1285 25 C21 -1.6767 2.6000 -3.3843 C.3 1 <0> -0.1185 26 H2 0.0921 -2.7485 3.9100 H 1 <0> 0.0380 27 H3 1.0960 -2.1815 5.2661 H 1 <0> 0.0759 28 H4 -0.6489 -1.8306 5.2428 H 1 <0> 0.0834 29 H5 -1.5890 -0.4229 3.4876 H 1 <0> 0.0787 30 H6 -0.6425 -1.0380 2.1130 H 1 <0> 0.0726 31 H7 0.2419 2.9531 2.4502 H 1 <0> 0.1053 32 H8 1.0081 2.6349 4.7886 H 1 <0> 0.0738 33 H9 2.1297 1.6580 3.8133 H 1 <0> 0.0788 34 H10 2.6276 -0.1285 5.4558 H 1 <0> 0.1019 35 H11 1.8655 1.0130 6.5918 H 1 <0> 0.0561 36 H12 0.0557 0.1519 8.0401 H 1 <0> 0.0682 37 H13 -0.6262 1.6486 6.1955 H 1 <0> 0.0543 38 H14 -1.4640 0.9184 4.8040 H 1 <0> 0.1087 39 H15 1.2464 -1.9498 9.3964 H 1 <0> 0.1372 40 H16 0.4576 -3.9656 10.6187 H 1 <0> 0.1391 41 H17 -1.6831 -5.0010 9.9776 H 1 <0> 0.1582 42 H18 -2.2936 -2.1558 7.0183 H 1 <0> 0.1648 43 H19 -1.5035 2.5007 1.1599 H 1 <0> 0.0672 44 H20 -2.2886 0.9039 1.2086 H 1 <0> 0.0686 45 H21 -0.3911 -0.0677 -0.0578 H 1 <0> 0.0682 46 H22 0.3940 1.5290 -0.1065 H 1 <0> 0.0759 47 H23 -2.3922 1.0365 -1.3880 H 1 <0> 0.1080 48 H24 1.1159 1.8376 -1.4011 H 1 <0> 0.0708 49 H25 1.1051 2.0624 -3.1668 H 1 <0> 0.0653 50 H26 0.8039 3.4484 -2.0914 H 1 <0> 0.0630 51 H27 -2.0659 3.5836 -3.1216 H 1 <0> 0.0670 52 H28 -1.0735 2.6777 -4.2889 H 1 <0> 0.0607 53 H29 -2.5068 1.9154 -3.5587 H 1 <0> 0.0617 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 1 9 4 29 1 10 4 30 1 11 5 6 2 12 5 20 1 13 6 7 1 14 6 31 1 15 7 8 1 16 7 32 1 17 7 33 1 18 8 13 1 19 8 9 1 20 9 10 1 21 9 34 1 22 9 35 1 23 10 11 1 24 11 12 1 25 11 14 1 26 11 36 1 27 12 13 1 28 13 37 1 29 13 38 1 30 14 19 ar 31 14 15 ar 32 15 16 ar 33 15 39 1 34 16 17 ar 35 16 40 1 36 17 18 ar 37 17 41 1 38 18 19 ar 39 19 42 1 40 20 21 1 41 20 43 1 42 20 44 1 43 21 22 1 44 21 45 1 45 21 46 1 46 22 23 2 47 22 47 1 48 23 24 1 49 23 25 1 50 24 48 1 51 24 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 25 53 1 @MOLECULE ZINC03997279 24 25 0 0 0 SMALL USER_CHARGES (E)-1-(4-pyridyl)-3-(2-thienyl)prop-2-en-1-one @ATOM 1 C1 -1.0908 1.9057 0.0167 C.2 1 <0> -0.1752 2 C2 -0.8924 3.2620 0.0272 C.2 1 <0> -0.1002 3 C3 0.4267 3.7075 0.0172 C.2 1 <0> -0.1883 4 S1 1.3319 2.1701 0.0010 S.3 1 <0> 0.1438 5 C4 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1876 6 C5 0.9198 5.0313 0.0198 C.2 1 <0> 0.0576 7 C6 2.2617 5.2577 0.0084 C.2 1 <0> -0.2545 8 C7 2.7539 6.5791 0.0109 C.2 1 <0> 0.4283 9 O1 1.9778 7.5181 0.0233 O.2 1 <0> -0.4546 10 C8 4.2152 6.8257 -0.0015 C.ar 1 <0> -0.1133 11 C9 5.1234 5.7622 -0.0099 C.ar 1 <0> -0.1318 12 C10 6.4765 6.0375 -0.0261 C.ar 1 <0> 0.0928 13 N1 6.9145 7.2810 -0.0235 N.ar 1 <0> -0.4670 14 C11 6.0929 8.3121 -0.0107 C.ar 1 <0> 0.0942 15 C12 4.7243 8.1282 0.0007 C.ar 1 <0> -0.1199 16 H1 -2.0918 1.5002 0.0184 H 1 <0> 0.1397 17 H2 -1.7217 3.9537 0.0388 H 1 <0> 0.1455 18 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1905 19 H4 0.2318 5.8637 0.0307 H 1 <0> 0.1511 20 H5 2.9497 4.4252 -0.0026 H 1 <0> 0.1320 21 H6 4.7717 4.7411 -0.0078 H 1 <0> 0.1436 22 H7 7.1857 5.2230 -0.0371 H 1 <0> 0.1633 23 H8 6.4957 9.3142 -0.0087 H 1 <0> 0.1637 24 H9 4.0572 8.9775 0.0116 H 1 <0> 0.1466 @BOND 1 1 5 2 2 1 2 1 3 1 16 1 4 2 3 2 5 2 17 1 6 3 4 1 7 3 6 1 8 4 5 1 9 5 18 1 10 6 7 2 11 6 19 1 12 7 8 1 13 7 20 1 14 8 9 2 15 8 10 1 16 10 15 ar 17 10 11 ar 18 11 12 ar 19 11 21 1 20 12 13 ar 21 12 22 1 22 13 14 ar 23 14 15 ar 24 14 23 1 25 15 24 1 @MOLECULE ZINC04164965 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2902 1.0028 2.1621 C.3 1 <0> -0.1189 2 C2 1.0457 -0.4112 1.7019 C.ar 1 <0> -0.0784 3 C3 0.4888 -0.6439 0.4570 C.ar 1 <0> -0.1161 4 C4 0.2625 -1.9363 0.0299 C.ar 1 <0> -0.0973 5 C5 0.5964 -3.0093 0.8562 C.ar 1 <0> -0.0559 6 C6 1.1576 -2.7682 2.1101 C.ar 1 <0> -0.1047 7 C7 1.3842 -1.4715 2.5236 C.ar 1 <0> -0.1184 8 C8 0.3556 -4.3991 0.4040 C.2 1 <0> -0.0666 9 C9 1.0759 -4.9109 -0.6136 C.2 1 <0> 0.0806 10 N1 2.1555 -4.2038 -1.1243 N.pl3 1 <0> -0.4112 11 C10 2.7072 -3.0636 -0.5967 C.2 1 <0> -0.0603 12 C11 3.7276 -2.7151 -1.4033 C.2 1 <0> -0.0300 13 N2 3.8023 -3.6129 -2.3974 N.2 1 <0> -0.4833 14 C12 2.8704 -4.5129 -2.2390 C.2 1 <0> 0.1835 15 C13 -0.6768 -5.2263 1.0702 C.ar 1 <0> -0.0418 16 C14 -2.0228 -4.8717 0.9815 C.ar 1 <0> -0.0975 17 C15 -2.9799 -5.6462 1.6043 C.ar 1 <0> -0.1182 18 C16 -2.6067 -6.7723 2.3160 C.ar 1 <0> -0.1135 19 C17 -1.2732 -7.1293 2.4077 C.ar 1 <0> -0.1182 20 C18 -0.3074 -6.3662 1.7840 C.ar 1 <0> -0.1042 21 H1 2.2870 1.3180 1.8537 H 1 <0> 0.0741 22 H2 0.5463 1.6635 1.7171 H 1 <0> 0.0682 23 H3 1.2143 1.0495 3.2485 H 1 <0> 0.0682 24 H4 0.2304 0.1877 -0.1817 H 1 <0> 0.1264 25 H5 -0.1726 -2.1167 -0.9419 H 1 <0> 0.1208 26 H6 1.4178 -3.5950 2.7545 H 1 <0> 0.1247 27 H7 1.8227 -1.2837 3.4926 H 1 <0> 0.1269 28 H8 0.8130 -5.8714 -1.0317 H 1 <0> 0.1662 29 H9 2.3847 -2.5450 0.2940 H 1 <0> 0.1926 30 H10 4.3744 -1.8601 -1.2725 H 1 <0> 0.1709 31 H11 2.6949 -5.3595 -2.8862 H 1 <0> 0.2100 32 H12 -2.3153 -3.9924 0.4267 H 1 <0> 0.1227 33 H13 -4.0224 -5.3726 1.5363 H 1 <0> 0.1252 34 H14 -3.3594 -7.3751 2.8024 H 1 <0> 0.1241 35 H15 -0.9880 -8.0095 2.9647 H 1 <0> 0.1257 36 H16 0.7328 -6.6484 1.8525 H 1 <0> 0.1234 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 24 1 9 4 5 ar 10 4 25 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 26 1 15 7 27 1 16 8 9 2 17 8 15 1 18 9 10 1 19 9 28 1 20 10 14 1 21 10 11 1 22 11 12 2 23 11 29 1 24 12 13 1 25 12 30 1 26 13 14 2 27 14 31 1 28 15 20 ar 29 15 16 ar 30 16 17 ar 31 16 32 1 32 17 18 ar 33 17 33 1 34 18 19 ar 35 18 34 1 36 19 20 ar 37 19 35 1 38 20 36 1 @MOLECULE ZINC04164965 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2902 1.0028 2.1621 C.3 1 <0> -0.1280 2 C2 1.0457 -0.4112 1.7019 C.ar 1 <0> -0.0584 3 C3 0.4888 -0.6439 0.4570 C.ar 1 <0> -0.1162 4 C4 0.2625 -1.9363 0.0299 C.ar 1 <0> -0.1013 5 C5 0.5964 -3.0093 0.8562 C.ar 1 <0> -0.1113 6 C6 1.1576 -2.7682 2.1101 C.ar 1 <0> -0.0932 7 C7 1.3842 -1.4715 2.5236 C.ar 1 <0> -0.1153 8 C8 0.3556 -4.3991 0.4040 C.2 1 <0> 0.0482 9 C9 1.0759 -4.9109 -0.6136 C.2 1 <0> 0.0007 10 N1 2.1555 -4.2038 -1.1243 N.pl3 1 <0> -0.3438 11 C10 2.7072 -3.0636 -0.5967 C.2 1 <0> 0.0049 12 C11 3.7276 -2.7151 -1.4033 C.2 1 <0> 0.0022 13 N2 3.8023 -3.6129 -2.3974 N.pl3 1 <0> -0.4725 14 C12 2.8704 -4.5129 -2.2390 C.cat 1 <0> 0.2836 15 C13 -0.6768 -5.2263 1.0702 C.ar 1 <0> -0.0809 16 C14 -2.0228 -4.8717 0.9815 C.ar 1 <0> -0.0868 17 C15 -2.9799 -5.6462 1.6043 C.ar 1 <0> -0.1151 18 C16 -2.6067 -6.7723 2.3160 C.ar 1 <0> -0.0958 19 C17 -1.2732 -7.1293 2.4077 C.ar 1 <0> -0.1158 20 C18 -0.3074 -6.3662 1.7840 C.ar 1 <0> -0.0951 21 H1 2.2870 1.3180 1.8537 H 1 <0> 0.0800 22 H2 0.5463 1.6635 1.7171 H 1 <0> 0.0748 23 H3 1.2143 1.0495 3.2485 H 1 <0> 0.0756 24 H4 0.2304 0.1877 -0.1817 H 1 <0> 0.1352 25 H5 -0.1726 -2.1167 -0.9419 H 1 <0> 0.1266 26 H6 1.4178 -3.5950 2.7545 H 1 <0> 0.1333 27 H7 1.8227 -1.2837 3.4926 H 1 <0> 0.1371 28 H8 0.8130 -5.8714 -1.0317 H 1 <0> 0.1928 29 H9 2.3847 -2.5450 0.2940 H 1 <0> 0.2312 30 H10 4.3744 -1.8601 -1.2725 H 1 <0> 0.2241 31 H11 2.6949 -5.3595 -2.8862 H 1 <0> 0.2644 32 H12 -2.3153 -3.9924 0.4267 H 1 <0> 0.1259 33 H13 -4.0224 -5.3726 1.5363 H 1 <0> 0.1324 34 H14 -3.3594 -7.3751 2.8024 H 1 <0> 0.1317 35 H15 -0.9880 -8.0095 2.9647 H 1 <0> 0.1327 36 H16 0.7328 -6.6484 1.8525 H 1 <0> 0.1263 37 H17 4.4502 -3.5976 -3.1191 H 1 <0> 0.4661 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 24 1 9 4 5 ar 10 4 25 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 26 1 15 7 27 1 16 8 9 2 17 8 15 1 18 9 10 1 19 9 28 1 20 10 14 1 21 10 11 1 22 11 12 2 23 11 29 1 24 12 13 1 25 12 30 1 26 13 14 2 27 13 37 1 28 14 31 1 29 15 20 ar 30 15 16 ar 31 16 17 ar 32 16 32 1 33 17 18 ar 34 17 33 1 35 18 19 ar 36 18 34 1 37 19 20 ar 38 19 35 1 39 20 36 1 @MOLECULE ZINC04165632 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4238 -0.3250 0.8173 C.3 1 <0> -0.1714 2 C2 0.6354 0.0151 -0.2332 C.3 1 <0> -0.0243 3 C3 1.4770 1.1959 0.2549 C.3 1 <0> -0.1867 4 C4 1.5402 -1.1983 -0.4564 C.3 1 <0> -0.1347 5 C5 -0.0416 0.3821 -1.5286 C.2 1 <0> -0.1154 6 C6 -0.1442 1.6632 -1.8883 C.2 1 <0> 0.0855 7 N1 -0.3804 2.6394 -0.9254 N.pl3 1 <0> -0.4189 8 C7 -0.4111 2.4543 0.4335 C.2 1 <0> -0.0700 9 C8 -0.6706 3.6550 0.9848 C.2 1 <0> -0.0402 10 N2 -0.7960 4.5524 -0.0043 N.2 1 <0> -0.4807 11 C9 -0.6187 3.9584 -1.1529 C.2 1 <0> 0.1848 12 C10 -0.5910 -0.6753 -2.3995 C.ar 1 <0> 0.0059 13 C11 -1.6607 -1.4590 -1.9617 C.ar 1 <0> -0.1081 14 C12 -2.1696 -2.4452 -2.7811 C.ar 1 <0> -0.0636 15 C13 -1.6224 -2.6590 -4.0338 C.ar 1 <0> -0.1843 16 C14 -0.5622 -1.8864 -4.4737 C.ar 1 <0> -0.0641 17 C15 -0.0474 -0.8927 -3.6672 C.ar 1 <0> -0.1164 18 C16 -2.1835 -3.7386 -4.9230 C.3 1 <0> 0.5074 19 F1 -3.2048 -3.2052 -5.7165 F 1 <0> -0.1756 20 F2 -1.1684 -4.2403 -5.7446 F 1 <0> -0.1764 21 F3 -2.6981 -4.7725 -4.1334 F 1 <0> -0.1763 22 H1 -1.2069 0.4331 0.8023 H 1 <0> 0.0746 23 H2 -0.8574 -1.2997 0.5938 H 1 <0> 0.0679 24 H3 0.0383 -0.3505 1.8042 H 1 <0> 0.0689 25 H4 1.3641 1.3012 1.3339 H 1 <0> 0.0690 26 H5 2.5253 1.0187 0.0148 H 1 <0> 0.0562 27 H6 1.1411 2.1091 -0.2364 H 1 <0> 0.0917 28 H7 0.9406 -2.0396 -0.8041 H 1 <0> 0.0597 29 H8 2.2948 -0.9560 -1.2048 H 1 <0> 0.0587 30 H9 2.0298 -1.4637 0.4805 H 1 <0> 0.0641 31 H10 -0.0440 1.9422 -2.9269 H 1 <0> 0.1637 32 H11 -0.2570 1.5240 0.9600 H 1 <0> 0.2139 33 H12 -0.7624 3.8602 2.0412 H 1 <0> 0.1730 34 H13 -0.6577 4.4342 -2.1216 H 1 <0> 0.2100 35 H14 -2.0882 -1.2937 -0.9839 H 1 <0> 0.1377 36 H15 -2.9968 -3.0521 -2.4438 H 1 <0> 0.1395 37 H16 -0.1396 -2.0588 -5.4525 H 1 <0> 0.1385 38 H17 0.7773 -0.2874 -4.0135 H 1 <0> 0.1365 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 28 1 12 4 29 1 13 4 30 1 14 5 6 2 15 5 12 1 16 6 7 1 17 6 31 1 18 7 11 1 19 7 8 1 20 8 9 2 21 8 32 1 22 9 10 1 23 9 33 1 24 10 11 2 25 11 34 1 26 12 17 ar 27 12 13 ar 28 13 14 ar 29 13 35 1 30 14 15 ar 31 14 36 1 32 15 16 ar 33 15 18 1 34 16 17 ar 35 16 37 1 36 17 38 1 37 18 19 1 38 18 20 1 39 18 21 1 @MOLECULE ZINC04165632 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4238 -0.3250 0.8173 C.3 1 <0> -0.1796 2 C2 0.6354 0.0151 -0.2332 C.3 1 <0> -0.0481 3 C3 1.4770 1.1959 0.2549 C.3 1 <0> -0.1878 4 C4 1.5402 -1.1983 -0.4564 C.3 1 <0> -0.1406 5 C5 -0.0416 0.3821 -1.5286 C.2 1 <0> -0.0045 6 C6 -0.1442 1.6632 -1.8883 C.2 1 <0> 0.0073 7 N1 -0.3804 2.6394 -0.9254 N.pl3 1 <0> -0.3563 8 C7 -0.4111 2.4543 0.4335 C.2 1 <0> -0.0066 9 C8 -0.6706 3.6550 0.9848 C.2 1 <0> -0.0122 10 N2 -0.7960 4.5524 -0.0043 N.pl3 1 <0> -0.4720 11 C9 -0.6187 3.9584 -1.1529 C.cat 1 <0> 0.2875 12 C10 -0.5910 -0.6753 -2.3995 C.ar 1 <0> -0.0374 13 C11 -1.6607 -1.4590 -1.9617 C.ar 1 <0> -0.0979 14 C12 -2.1696 -2.4452 -2.7811 C.ar 1 <0> -0.0614 15 C13 -1.6224 -2.6590 -4.0338 C.ar 1 <0> -0.1646 16 C14 -0.5622 -1.8864 -4.4737 C.ar 1 <0> -0.0617 17 C15 -0.0474 -0.8927 -3.6672 C.ar 1 <0> -0.1042 18 C16 -2.1835 -3.7386 -4.9230 C.3 1 <0> 0.5050 19 F1 -3.2048 -3.2052 -5.7165 F 1 <0> -0.1720 20 F2 -1.1684 -4.2403 -5.7446 F 1 <0> -0.1724 21 F3 -2.6981 -4.7725 -4.1334 F 1 <0> -0.1726 22 H1 -1.2069 0.4331 0.8023 H 1 <0> 0.0704 23 H2 -0.8574 -1.2997 0.5938 H 1 <0> 0.0843 24 H3 0.0383 -0.3505 1.8042 H 1 <0> 0.0844 25 H4 1.3641 1.3012 1.3339 H 1 <0> 0.0818 26 H5 2.5253 1.0187 0.0148 H 1 <0> 0.0788 27 H6 1.1411 2.1091 -0.2364 H 1 <0> 0.0687 28 H7 0.9406 -2.0396 -0.8041 H 1 <0> 0.0693 29 H8 2.2948 -0.9560 -1.2048 H 1 <0> 0.0659 30 H9 2.0298 -1.4637 0.4805 H 1 <0> 0.0762 31 H10 -0.0440 1.9422 -2.9269 H 1 <0> 0.1918 32 H11 -0.2570 1.5240 0.9600 H 1 <0> 0.2515 33 H12 -0.7624 3.8602 2.0412 H 1 <0> 0.2252 34 H13 -0.6577 4.4342 -2.1216 H 1 <0> 0.2636 35 H14 -2.0882 -1.2937 -0.9839 H 1 <0> 0.1402 36 H15 -2.9968 -3.0521 -2.4438 H 1 <0> 0.1469 37 H16 -0.1396 -2.0588 -5.4525 H 1 <0> 0.1461 38 H17 0.7773 -0.2874 -4.0135 H 1 <0> 0.1406 39 H18 -0.9847 5.4963 0.1155 H 1 <0> 0.4664 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 28 1 12 4 29 1 13 4 30 1 14 5 6 2 15 5 12 1 16 6 7 1 17 6 31 1 18 7 11 1 19 7 8 1 20 8 9 2 21 8 32 1 22 9 10 1 23 9 33 1 24 10 11 2 25 10 39 1 26 11 34 1 27 12 17 ar 28 12 13 ar 29 13 14 ar 30 13 35 1 31 14 15 ar 32 14 36 1 33 15 16 ar 34 15 18 1 35 16 17 ar 36 16 37 1 37 17 38 1 38 18 19 1 39 18 20 1 40 18 21 1 @MOLECULE ZINC04385845 50 53 0 0 0 SMALL USER_CHARGES N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-naphthalene-1-sulfonamide @ATOM 1 C1 -4.5117 4.9651 -1.2109 C.3 1 <0> -0.1697 2 C2 -4.3731 4.6334 0.2763 C.3 1 <0> 0.1968 3 H1 -5.2351 4.0503 0.6003 H 1 <0> 0.0953 4 C3 -3.1145 3.8347 0.4976 C.ar 1 <0> -0.0944 5 C4 -3.1845 2.4607 0.6361 C.ar 1 <0> -0.0795 6 C5 -2.0325 1.7260 0.8382 C.ar 1 <0> -0.1285 7 C6 -0.8036 2.3684 0.9027 C.ar 1 <0> 0.1371 8 C7 -0.7370 3.7485 0.7695 C.ar 1 <0> -0.1272 9 C8 -1.8918 4.4774 0.5614 C.ar 1 <0> -0.0804 10 N1 0.3678 1.6251 1.1078 N.pl3 1 <0> -0.4127 11 C9 1.6438 2.1202 1.1873 C.2 1 <0> -0.0542 12 C10 2.4594 1.0668 1.3831 C.2 1 <0> -0.0197 13 N2 1.7076 -0.0433 1.4229 N.2 1 <0> -0.4833 14 C11 0.4531 0.2779 1.2592 C.2 1 <0> 0.1891 15 N3 -4.3054 5.8759 1.0495 N.pl3 1 <0> -1.1126 16 S1 -5.6775 6.5004 1.7349 S.o2 1 <0> 2.6971 17 O1 -5.2848 7.6742 2.4328 O.2 1 <0> -0.9529 18 O2 -6.6693 6.5149 0.7173 O.2 1 <0> -0.9544 19 C12 -6.2221 5.3491 2.9525 C.ar 1 <0> -0.7161 20 C13 -7.4187 4.7155 2.8069 C.ar 1 <0> 0.0527 21 C14 -7.8678 3.8021 3.7564 C.ar 1 <0> -0.2577 22 C15 -7.1196 3.5148 4.8635 C.ar 1 <0> 0.2124 23 C16 -5.8757 4.1522 5.0464 C.ar 1 <0> -0.0926 24 C17 -5.4206 5.0772 4.0742 C.ar 1 <0> 0.0658 25 C18 -4.1828 5.7171 4.2585 C.ar 1 <0> -0.1457 26 C19 -3.4359 5.4338 5.3604 C.ar 1 <0> -0.0704 27 C20 -3.8817 4.5201 6.3135 C.ar 1 <0> -0.1336 28 C21 -5.0773 3.8850 6.1701 C.ar 1 <0> -0.0699 29 O3 -7.5712 2.6209 5.7807 O.3 1 <0> -0.3044 30 C22 -8.8404 2.0155 5.5264 C.3 1 <0> 0.0206 31 H2 -3.6497 5.5483 -1.5349 H 1 <0> 0.0660 32 H3 -4.5620 4.0407 -1.7862 H 1 <0> 0.0721 33 H4 -5.4220 5.5428 -1.3710 H 1 <0> 0.0787 34 H5 -4.1409 1.9615 0.5859 H 1 <0> 0.1360 35 H6 -2.0878 0.6528 0.9463 H 1 <0> 0.1342 36 H7 0.2172 4.2514 0.8237 H 1 <0> 0.1335 37 H8 -1.8401 5.5506 0.4526 H 1 <0> 0.1335 38 H9 1.9383 3.1562 1.1078 H 1 <0> 0.1785 39 H10 3.5332 1.1086 1.4904 H 1 <0> 0.1760 40 H11 -0.3777 -0.4119 1.2460 H 1 <0> 0.2085 41 H12 -3.4569 6.3327 1.1601 H 1 <0> 0.4178 42 H13 -8.0288 4.9247 1.9407 H 1 <0> 0.1483 43 H14 -8.8209 3.3140 3.6165 H 1 <0> 0.1412 44 H15 -3.8245 6.4269 3.5276 H 1 <0> 0.1336 45 H16 -2.4834 5.9239 5.4979 H 1 <0> 0.1316 46 H17 -3.2695 4.3124 7.1786 H 1 <0> 0.1306 47 H18 -5.4099 3.1791 6.9167 H 1 <0> 0.1361 48 H19 -9.0816 1.3243 6.3339 H 1 <0> 0.1089 49 H20 -9.6067 2.7885 5.4687 H 1 <0> 0.0640 50 H21 -8.8009 1.4718 4.5824 H 1 <0> 0.0637 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 34 1 12 6 7 ar 13 6 35 1 14 7 8 ar 15 7 10 1 16 8 9 ar 17 8 36 1 18 9 37 1 19 10 14 1 20 10 11 1 21 11 12 2 22 11 38 1 23 12 13 1 24 12 39 1 25 13 14 2 26 14 40 1 27 15 16 1 28 15 41 1 29 16 17 2 30 16 18 2 31 16 19 1 32 19 24 ar 33 19 20 ar 34 20 21 ar 35 20 42 1 36 21 22 ar 37 21 43 1 38 22 23 ar 39 22 29 1 40 23 28 ar 41 23 24 ar 42 24 25 ar 43 25 26 ar 44 25 44 1 45 26 27 ar 46 26 45 1 47 27 28 ar 48 27 46 1 49 28 47 1 50 29 30 1 51 30 48 1 52 30 49 1 53 30 50 1 @MOLECULE ZINC04385845 51 54 0 0 0 SMALL USER_CHARGES N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-naphthalene-1-sulfonamide @ATOM 1 C1 -4.5117 4.9651 -1.2109 C.3 1 <0> -0.1727 2 C2 -4.3731 4.6334 0.2763 C.3 1 <0> 0.1886 3 H1 -5.2351 4.0503 0.6003 H 1 <0> 0.1029 4 C3 -3.1145 3.8347 0.4976 C.ar 1 <0> -0.0516 5 C4 -3.1845 2.4607 0.6361 C.ar 1 <0> -0.0816 6 C5 -2.0325 1.7260 0.8382 C.ar 1 <0> -0.1031 7 C6 -0.8036 2.3684 0.9027 C.ar 1 <0> 0.0755 8 C7 -0.7370 3.7485 0.7695 C.ar 1 <0> -0.0940 9 C8 -1.8918 4.4774 0.5614 C.ar 1 <0> -0.0822 10 N1 0.3678 1.6251 1.1078 N.pl3 1 <0> -0.3481 11 C9 1.6438 2.1202 1.1873 C.2 1 <0> 0.0199 12 C10 2.4594 1.0668 1.3831 C.2 1 <0> 0.0132 13 C11 0.4531 0.2779 1.2592 C.cat 1 <0> 0.2823 14 N2 -4.3054 5.8759 1.0495 N.pl3 1 <0> -1.1154 15 S1 -5.6775 6.5004 1.7349 S.o2 1 <0> 2.6957 16 O1 -5.2848 7.6742 2.4328 O.2 1 <0> -0.9466 17 O2 -6.6693 6.5149 0.7173 O.2 1 <0> -0.9492 18 C12 -6.2221 5.3491 2.9525 C.ar 1 <0> -0.7205 19 C13 -7.4187 4.7155 2.8069 C.ar 1 <0> 0.0561 20 C14 -7.8678 3.8021 3.7564 C.ar 1 <0> -0.2574 21 C15 -7.1196 3.5148 4.8635 C.ar 1 <0> 0.2142 22 C16 -5.8757 4.1522 5.0464 C.ar 1 <0> -0.0934 23 C17 -5.4206 5.0772 4.0742 C.ar 1 <0> 0.0653 24 C18 -4.1828 5.7171 4.2585 C.ar 1 <0> -0.1489 25 C19 -3.4359 5.4338 5.3604 C.ar 1 <0> -0.0714 26 C20 -3.8817 4.5201 6.3135 C.ar 1 <0> -0.1365 27 C21 -5.0773 3.8850 6.1701 C.ar 1 <0> -0.0673 28 O3 -7.5712 2.6209 5.7807 O.3 1 <0> -0.3038 29 C22 -8.8404 2.0155 5.5264 C.3 1 <0> 0.0195 30 H2 -3.6497 5.5483 -1.5349 H 1 <0> 0.0682 31 H3 -4.5620 4.0407 -1.7862 H 1 <0> 0.0739 32 H4 -5.4220 5.5428 -1.3710 H 1 <0> 0.0865 33 H5 -4.1409 1.9615 0.5859 H 1 <0> 0.1496 34 H6 -2.0878 0.6528 0.9463 H 1 <0> 0.1405 35 H7 0.2172 4.2514 0.8237 H 1 <0> 0.1436 36 H8 -1.8401 5.5506 0.4526 H 1 <0> 0.1478 37 H9 1.9383 3.1562 1.1078 H 1 <0> 0.2233 38 H10 3.5332 1.1086 1.4904 H 1 <0> 0.2275 39 H11 -0.3777 -0.4119 1.2460 H 1 <0> 0.2597 40 H12 -3.4569 6.3327 1.1601 H 1 <0> 0.4177 41 H13 -8.0288 4.9247 1.9407 H 1 <0> 0.1498 42 H14 -8.8209 3.3140 3.6165 H 1 <0> 0.1432 43 H15 -3.8245 6.4269 3.5276 H 1 <0> 0.1330 44 H16 -2.4834 5.9239 5.4979 H 1 <0> 0.1310 45 H17 -3.2695 4.3124 7.1786 H 1 <0> 0.1307 46 H18 -5.4099 3.1791 6.9167 H 1 <0> 0.1371 47 H19 -9.0816 1.3243 6.3339 H 1 <0> 0.1111 48 H20 -9.6067 2.7885 5.4687 H 1 <0> 0.0663 49 H21 -8.8009 1.4718 4.5824 H 1 <0> 0.0642 50 N3 1.7073 -0.0426 1.4228 N.pl3 1 <0> -0.4784 51 H22 2.0630 -0.9959 1.5605 H 1 <0> 0.4844 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 33 1 12 6 7 ar 13 6 34 1 14 7 8 ar 15 7 10 1 16 8 9 ar 17 8 35 1 18 9 36 1 19 10 13 1 20 10 11 1 21 11 12 2 22 11 37 1 23 12 38 1 24 12 50 1 25 13 39 1 26 13 50 2 27 14 15 1 28 14 40 1 29 15 16 2 30 15 17 2 31 15 18 1 32 18 23 ar 33 18 19 ar 34 19 20 ar 35 19 41 1 36 20 21 ar 37 20 42 1 38 21 22 ar 39 21 28 1 40 22 27 ar 41 22 23 ar 42 23 24 ar 43 24 25 ar 44 24 43 1 45 25 26 ar 46 25 44 1 47 26 27 ar 48 26 45 1 49 27 46 1 50 28 29 1 51 29 47 1 52 29 48 1 53 29 49 1 54 50 51 1 @MOLECULE ZINC04385846 50 53 0 0 0 SMALL USER_CHARGES N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-naphthalene-1-sulfonamide @ATOM 1 C1 2.3154 -6.1114 1.4347 C.3 1 <0> -0.1603 2 C2 3.0158 -5.8638 0.0971 C.3 1 <0> 0.1965 3 H1 4.0512 -6.1979 0.1619 H 1 <0> 0.0994 4 C3 2.9821 -4.3914 -0.2225 C.ar 1 <0> -0.1008 5 C4 4.0954 -3.6075 0.0182 C.ar 1 <0> -0.0775 6 C5 4.0672 -2.2575 -0.2729 C.ar 1 <0> -0.1296 7 C6 2.9198 -1.6881 -0.8080 C.ar 1 <0> 0.1358 8 C7 1.8020 -2.4767 -1.0440 C.ar 1 <0> -0.1304 9 C8 1.8378 -3.8270 -0.7554 C.ar 1 <0> -0.0770 10 N1 2.8880 -0.3178 -1.1041 N.pl3 1 <0> -0.4125 11 C9 1.8311 0.3776 -1.6325 C.2 1 <0> -0.0545 12 C10 2.2284 1.6584 -1.7536 C.2 1 <0> -0.0203 13 N2 3.4920 1.7484 -1.3129 N.2 1 <0> -0.4840 14 C11 3.8983 0.5715 -0.9213 C.2 1 <0> 0.1893 15 N3 2.3274 -6.6088 -0.9599 N.pl3 1 <0> -1.1116 16 S1 3.1761 -7.6553 -1.9226 S.o2 1 <0> 2.6960 17 O1 2.2349 -8.2475 -2.8072 O.2 1 <0> -0.9528 18 O2 4.3164 -6.9458 -2.3871 O.2 1 <0> -0.9541 19 C12 3.7752 -8.9478 -0.8857 C.ar 1 <0> -0.7157 20 C13 5.1149 -9.1204 -0.7138 C.ar 1 <0> 0.0530 21 C14 5.6096 -10.1346 0.1012 C.ar 1 <0> -0.2571 22 C15 4.7635 -10.9874 0.7529 C.ar 1 <0> 0.2122 23 C16 3.3705 -10.8379 0.5978 C.ar 1 <0> -0.0928 24 C17 2.8719 -9.8004 -0.2287 C.ar 1 <0> 0.0648 25 C18 1.4831 -9.6540 -0.3880 C.ar 1 <0> -0.1473 26 C19 0.6380 -10.5023 0.2590 C.ar 1 <0> -0.0704 27 C20 1.1289 -11.5191 1.0757 C.ar 1 <0> -0.1339 28 C21 2.4678 -11.6935 1.2496 C.ar 1 <0> -0.0696 29 O3 5.2615 -11.9718 1.5449 O.3 1 <0> -0.3043 30 C22 6.6836 -12.0603 1.6532 C.3 1 <0> 0.0205 31 H2 2.3397 -7.1763 1.6659 H 1 <0> 0.0688 32 H3 2.8275 -5.5571 2.2211 H 1 <0> 0.0732 33 H4 1.2799 -5.7773 1.3699 H 1 <0> 0.0674 34 H5 4.9878 -4.0510 0.4345 H 1 <0> 0.1371 35 H6 4.9368 -1.6456 -0.0841 H 1 <0> 0.1349 36 H7 0.9066 -2.0356 -1.4564 H 1 <0> 0.1328 37 H8 0.9698 -4.4419 -0.9426 H 1 <0> 0.1320 38 H9 0.8652 -0.0248 -1.9002 H 1 <0> 0.1782 39 H10 1.6340 2.4718 -2.1427 H 1 <0> 0.1758 40 H11 4.8744 0.3430 -0.5194 H 1 <0> 0.2091 41 H12 1.3744 -6.4891 -1.0958 H 1 <0> 0.4188 42 H13 5.8048 -8.4595 -1.2175 H 1 <0> 0.1478 43 H14 6.6769 -10.2495 0.2198 H 1 <0> 0.1413 44 H15 1.0885 -8.8700 -1.0173 H 1 <0> 0.1344 45 H16 -0.4288 -10.3854 0.1379 H 1 <0> 0.1327 46 H17 0.4369 -12.1784 1.5785 H 1 <0> 0.1311 47 H18 2.8339 -12.4857 1.8859 H 1 <0> 0.1363 48 H19 7.0755 -11.1290 2.0621 H 1 <0> 0.0639 49 H20 6.9470 -12.8864 2.3137 H 1 <0> 0.1090 50 H21 7.1131 -12.2330 0.6664 H 1 <0> 0.0640 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 34 1 12 6 7 ar 13 6 35 1 14 7 8 ar 15 7 10 1 16 8 9 ar 17 8 36 1 18 9 37 1 19 10 14 1 20 10 11 1 21 11 12 2 22 11 38 1 23 12 13 1 24 12 39 1 25 13 14 2 26 14 40 1 27 15 16 1 28 15 41 1 29 16 17 2 30 16 18 2 31 16 19 1 32 19 24 ar 33 19 20 ar 34 20 21 ar 35 20 42 1 36 21 22 ar 37 21 43 1 38 22 23 ar 39 22 29 1 40 23 28 ar 41 23 24 ar 42 24 25 ar 43 25 26 ar 44 25 44 1 45 26 27 ar 46 26 45 1 47 27 28 ar 48 27 46 1 49 28 47 1 50 29 30 1 51 30 48 1 52 30 49 1 53 30 50 1 @MOLECULE ZINC04385846 51 54 0 0 0 SMALL USER_CHARGES N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-naphthalene-1-sulfonamide @ATOM 1 C1 2.3154 -6.1114 1.4347 C.3 1 <0> -0.1631 2 C2 3.0158 -5.8638 0.0971 C.3 1 <0> 0.1882 3 H1 4.0512 -6.1979 0.1619 H 1 <0> 0.1069 4 C3 2.9821 -4.3914 -0.2225 C.ar 1 <0> -0.0581 5 C4 4.0954 -3.6075 0.0182 C.ar 1 <0> -0.0796 6 C5 4.0672 -2.2575 -0.2729 C.ar 1 <0> -0.1042 7 C6 2.9198 -1.6881 -0.8080 C.ar 1 <0> 0.0743 8 C7 1.8020 -2.4767 -1.0440 C.ar 1 <0> -0.0973 9 C8 1.8378 -3.8270 -0.7554 C.ar 1 <0> -0.0788 10 N1 2.8880 -0.3178 -1.1041 N.pl3 1 <0> -0.3478 11 C9 1.8311 0.3776 -1.6325 C.2 1 <0> 0.0196 12 C10 2.2284 1.6584 -1.7536 C.2 1 <0> 0.0126 13 C11 3.8983 0.5715 -0.9213 C.cat 1 <0> 0.2826 14 N2 2.3274 -6.6088 -0.9599 N.pl3 1 <0> -1.1146 15 S1 3.1761 -7.6553 -1.9226 S.o2 1 <0> 2.6965 16 O1 2.2349 -8.2475 -2.8072 O.2 1 <0> -0.9471 17 O2 4.3164 -6.9458 -2.3871 O.2 1 <0> -0.9569 18 C12 3.7752 -8.9478 -0.8857 C.ar 1 <0> -0.7203 19 C13 5.1149 -9.1204 -0.7138 C.ar 1 <0> 0.0548 20 C14 5.6096 -10.1346 0.1012 C.ar 1 <0> -0.2603 21 C15 4.7635 -10.9874 0.7529 C.ar 1 <0> 0.2181 22 C16 3.3705 -10.8379 0.5978 C.ar 1 <0> -0.0937 23 C17 2.8719 -9.8004 -0.2287 C.ar 1 <0> 0.0648 24 C18 1.4831 -9.6540 -0.3880 C.ar 1 <0> -0.1521 25 C19 0.6380 -10.5023 0.2590 C.ar 1 <0> -0.0666 26 C20 1.1289 -11.5191 1.0757 C.ar 1 <0> -0.1335 27 C21 2.4678 -11.6935 1.2496 C.ar 1 <0> -0.0667 28 O3 5.2615 -11.9718 1.5449 O.3 1 <0> -0.3024 29 C22 6.6836 -12.0603 1.6532 C.3 1 <0> 0.0199 30 H2 2.3397 -7.1763 1.6659 H 1 <0> 0.0770 31 H3 2.8275 -5.5571 2.2211 H 1 <0> 0.0748 32 H4 1.2799 -5.7773 1.3699 H 1 <0> 0.0695 33 H5 4.9878 -4.0510 0.4345 H 1 <0> 0.1507 34 H6 4.9368 -1.6456 -0.0841 H 1 <0> 0.1411 35 H7 0.9066 -2.0356 -1.4564 H 1 <0> 0.1429 36 H8 0.9698 -4.4419 -0.9426 H 1 <0> 0.1462 37 H9 0.8652 -0.0248 -1.9002 H 1 <0> 0.2231 38 H10 1.6340 2.4718 -2.1427 H 1 <0> 0.2273 39 H11 4.8744 0.3430 -0.5194 H 1 <0> 0.2603 40 H12 1.3744 -6.4891 -1.0958 H 1 <0> 0.4199 41 H13 5.8048 -8.4595 -1.2175 H 1 <0> 0.1467 42 H14 6.6769 -10.2495 0.2198 H 1 <0> 0.1422 43 H15 1.0885 -8.8700 -1.0173 H 1 <0> 0.1328 44 H16 -0.4288 -10.3854 0.1379 H 1 <0> 0.1335 45 H17 0.4369 -12.1784 1.5785 H 1 <0> 0.1330 46 H18 2.8339 -12.4857 1.8859 H 1 <0> 0.1381 47 H19 7.0755 -11.1290 2.0621 H 1 <0> 0.0642 48 H20 6.9470 -12.8864 2.3137 H 1 <0> 0.1112 49 H21 7.1131 -12.2330 0.6664 H 1 <0> 0.0652 50 N3 3.4916 1.7478 -1.3129 N.pl3 1 <0> -0.4788 51 H22 4.0516 2.6080 -1.2876 H 1 <0> 0.4842 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 33 1 12 6 7 ar 13 6 34 1 14 7 8 ar 15 7 10 1 16 8 9 ar 17 8 35 1 18 9 36 1 19 10 13 1 20 10 11 1 21 11 12 2 22 11 37 1 23 12 38 1 24 12 50 1 25 13 39 1 26 13 50 2 27 14 15 1 28 14 40 1 29 15 16 2 30 15 17 2 31 15 18 1 32 18 23 ar 33 18 19 ar 34 19 20 ar 35 19 41 1 36 20 21 ar 37 20 42 1 38 21 22 ar 39 21 28 1 40 22 27 ar 41 22 23 ar 42 23 24 ar 43 24 25 ar 44 24 43 1 45 25 26 ar 46 25 44 1 47 26 27 ar 48 26 45 1 49 27 46 1 50 28 29 1 51 29 47 1 52 29 48 1 53 29 49 1 54 50 51 1 @MOLECULE ZINC04626501 42 44 0 0 0 SMALL USER_CHARGES 1-imidazol-1-yl-2-(3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-but-3-en-2-ol @ATOM 1 C1 -1.2214 1.7481 0.0174 C.ar 1 <0> -0.1158 2 C2 -1.2470 3.1277 0.0308 C.ar 1 <0> -0.0804 3 C3 -0.0501 3.8446 0.0236 C.ar 1 <0> -0.0618 4 C4 1.1661 3.1604 0.0084 C.ar 1 <0> -0.0544 5 C5 1.1779 1.7809 0.0004 C.ar 1 <0> -0.1795 6 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0685 7 C7 2.4903 1.0403 -0.0161 C.3 1 <0> 0.5080 8 F1 2.2482 -0.3375 -0.0212 F 1 <0> -0.1754 9 F2 3.2096 1.3917 -1.1635 F 1 <0> -0.1750 10 F3 3.2314 1.3794 1.1210 F 1 <0> -0.1749 11 C8 -0.0701 5.3226 0.0327 C.2 1 <0> -0.0877 12 C9 -1.2270 5.9697 0.0473 C.2 1 <0> -0.1782 13 C10 -1.2474 7.4765 0.0566 C.3 1 <0> 0.2054 14 C11 -1.9870 7.9842 -1.1829 C.3 1 <0> 0.0804 15 N1 -2.0068 9.4490 -1.1739 N.pl3 1 <0> -0.4515 16 C12 -2.9696 10.2449 -0.6141 C.2 1 <0> -0.0590 17 C13 -2.5951 11.5202 -0.8305 C.2 1 <0> -0.0257 18 N2 -1.4401 11.5036 -1.5121 N.2 1 <0> -0.4938 19 C14 -1.0816 10.2664 -1.7214 C.2 1 <0> 0.1933 20 C15 -1.9533 7.9617 1.2965 C.ar 1 <0> -0.1275 21 C16 -1.2411 8.1983 2.4626 C.ar 1 <0> -0.0391 22 C17 -1.9321 8.6438 3.5788 C.ar 1 <0> -0.1718 23 C18 -3.2982 8.8362 3.4928 C.ar 1 <0> 0.1057 24 N3 -3.9429 8.6010 2.3669 N.ar 1 <0> -0.4789 25 C19 -3.3174 8.1819 1.2841 C.ar 1 <0> 0.1054 26 O1 0.0932 7.9711 0.0472 O.3 1 <0> -0.5386 27 H1 -2.1472 1.1919 0.0187 H 1 <0> 0.1393 28 H2 -2.1914 3.6514 0.0426 H 1 <0> 0.1345 29 H3 2.0960 3.7096 0.0024 H 1 <0> 0.1377 30 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1414 31 H5 0.8577 5.8752 0.0276 H 1 <0> 0.1330 32 H6 -2.1549 5.4170 0.0524 H 1 <0> 0.1290 33 H7 -1.4764 7.6333 -2.0798 H 1 <0> 0.1071 34 H8 -3.0096 7.6069 -1.1758 H 1 <0> 0.1060 35 H9 -3.8576 9.9136 -0.0963 H 1 <0> 0.1737 36 H10 -3.1327 12.4019 -0.5142 H 1 <0> 0.1671 37 H11 -0.1921 9.9487 -2.2451 H 1 <0> 0.2007 38 H12 -0.1736 8.0388 2.5005 H 1 <0> 0.1393 39 H13 -1.4096 8.8386 4.5037 H 1 <0> 0.1384 40 H14 -3.8438 9.1835 4.3578 H 1 <0> 0.1595 41 H15 -3.8784 8.0047 0.3785 H 1 <0> 0.1501 42 H16 0.6080 7.6975 -0.7242 H 1 <0> 0.3826 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 1 14 7 9 1 15 7 10 1 16 11 12 2 17 11 31 1 18 12 13 1 19 12 32 1 20 13 14 1 21 13 20 1 22 13 26 1 23 14 15 1 24 14 33 1 25 14 34 1 26 15 19 1 27 15 16 1 28 16 17 2 29 16 35 1 30 17 18 1 31 17 36 1 32 18 19 2 33 19 37 1 34 20 25 ar 35 20 21 ar 36 21 22 ar 37 21 38 1 38 22 23 ar 39 22 39 1 40 23 24 ar 41 23 40 1 42 24 25 ar 43 25 41 1 44 26 42 1 @MOLECULE ZINC04626502 42 44 0 0 0 SMALL USER_CHARGES 1-imidazol-1-yl-2-(3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-but-3-en-2-ol @ATOM 1 C1 -1.2214 1.7481 0.0174 C.ar 1 <0> -0.1158 2 C2 -1.2470 3.1277 0.0308 C.ar 1 <0> -0.0803 3 C3 -0.0501 3.8446 0.0236 C.ar 1 <0> -0.0616 4 C4 1.1661 3.1604 0.0084 C.ar 1 <0> -0.0544 5 C5 1.1779 1.7809 0.0004 C.ar 1 <0> -0.1794 6 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0685 7 C7 2.4903 1.0403 -0.0161 C.3 1 <0> 0.5080 8 F1 2.2482 -0.3375 -0.0212 F 1 <0> -0.1754 9 F2 3.2096 1.3917 -1.1635 F 1 <0> -0.1752 10 F3 3.2314 1.3794 1.1210 F 1 <0> -0.1747 11 C8 -0.0701 5.3226 0.0327 C.2 1 <0> -0.0877 12 C9 -1.2270 5.9697 0.0473 C.2 1 <0> -0.1783 13 C10 -1.2474 7.4765 0.0566 C.3 1 <0> 0.2040 14 C11 -1.9640 7.9691 1.3154 C.3 1 <0> 0.1217 15 N1 -2.0895 9.4279 1.2667 N.pl3 1 <0> -0.4536 16 C12 -3.1290 10.1362 0.7269 C.2 1 <0> -0.0672 17 C13 -2.8403 11.4408 0.8947 C.2 1 <0> -0.0252 18 N2 -1.6568 11.5268 1.5200 N.2 1 <0> -0.4973 19 C14 -1.2039 10.3250 1.7512 C.2 1 <0> 0.2023 20 C15 -1.9758 7.9766 -1.1643 C.ar 1 <0> -0.1619 21 C16 -1.2843 8.2327 -2.3387 C.ar 1 <0> -0.0588 22 C17 -1.9963 8.6871 -3.4379 C.ar 1 <0> -0.1657 23 C18 -3.3607 8.8779 -3.3247 C.ar 1 <0> 0.1067 24 N3 -3.9847 8.6286 -2.1902 N.ar 1 <0> -0.4772 25 C19 -3.3403 8.1911 -1.1259 C.ar 1 <0> 0.1098 26 O1 0.0932 7.9711 0.0472 O.3 1 <0> -0.5389 27 H1 -2.1472 1.1919 0.0187 H 1 <0> 0.1393 28 H2 -2.1914 3.6514 0.0426 H 1 <0> 0.1346 29 H3 2.0960 3.7096 0.0024 H 1 <0> 0.1377 30 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1414 31 H5 0.8577 5.8752 0.0276 H 1 <0> 0.1325 32 H6 -2.1549 5.4170 0.0524 H 1 <0> 0.1294 33 H7 -2.9561 7.5207 1.3677 H 1 <0> 0.1097 34 H8 -1.3891 7.6831 2.1962 H 1 <0> 0.1120 35 H9 -4.0109 9.7273 0.2562 H 1 <0> 0.1765 36 H10 -3.4542 12.2721 0.5809 H 1 <0> 0.1662 37 H11 -0.2737 10.0872 2.2457 H 1 <0> 0.2023 38 H12 -0.2170 8.0782 -2.3967 H 1 <0> 0.1311 39 H13 -1.4908 8.8934 -4.3697 H 1 <0> 0.1390 40 H14 -3.9220 9.2355 -4.1752 H 1 <0> 0.1599 41 H15 -3.8856 7.9979 -0.2139 H 1 <0> 0.1517 42 H16 0.6080 7.6975 -0.7242 H 1 <0> 0.3815 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 1 14 7 9 1 15 7 10 1 16 11 12 2 17 11 31 1 18 12 13 1 19 12 32 1 20 13 14 1 21 13 20 1 22 13 26 1 23 14 15 1 24 14 33 1 25 14 34 1 26 15 19 1 27 15 16 1 28 16 17 2 29 16 35 1 30 17 18 1 31 17 36 1 32 18 19 2 33 19 37 1 34 20 25 ar 35 20 21 ar 36 21 22 ar 37 21 38 1 38 22 23 ar 39 22 39 1 40 23 24 ar 41 23 40 1 42 24 25 ar 43 25 41 1 44 26 42 1 @MOLECULE ZINC04626503 39 41 0 0 0 SMALL USER_CHARGES 1-imidazol-1-yl-4-phenyl-2-(4-pyridyl)but-3-en-2-ol @ATOM 1 C1 4.3476 -1.0205 -5.9027 C.ar 1 <0> -0.1132 2 C2 4.1646 -2.0999 -5.0570 C.ar 1 <0> -0.1195 3 C3 3.7708 -1.8973 -3.7502 C.ar 1 <0> -0.1029 4 C4 3.5576 -0.6002 -3.2822 C.ar 1 <0> -0.0672 5 C5 3.7388 0.4839 -4.1418 C.ar 1 <0> -0.1101 6 C6 4.1383 0.2680 -5.4447 C.ar 1 <0> -0.1191 7 C7 3.1357 -0.3759 -1.8834 C.2 1 <0> -0.0799 8 C8 2.9339 0.8576 -1.4417 C.2 1 <0> -0.1896 9 C9 2.5038 1.0863 -0.0156 C.3 1 <0> 0.2002 10 C10 3.5475 1.9460 0.7003 C.3 1 <0> 0.0821 11 N1 3.1293 2.1683 2.0866 N.pl3 1 <0> -0.4510 12 C11 3.4359 1.3811 3.1637 C.2 1 <0> -0.0449 13 C12 2.8532 1.9466 4.2380 C.2 1 <0> -0.0305 14 N2 2.2084 3.0490 3.8282 N.2 1 <0> -0.4909 15 C13 2.3743 3.1913 2.5416 C.2 1 <0> 0.1795 16 C14 1.1734 1.7940 0.0005 C.ar 1 <0> -0.0265 17 C15 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1385 18 C16 -1.2137 1.7593 0.0173 C.ar 1 <0> 0.1023 19 N3 -1.2395 3.0777 0.0301 N.ar 1 <0> -0.4775 20 C17 -0.1317 3.7930 0.0238 C.ar 1 <0> 0.1043 21 C18 1.1063 3.1789 0.0086 C.ar 1 <0> -0.1762 22 O1 2.3826 -0.1709 0.6529 O.3 1 <0> -0.5371 23 H1 4.6556 -1.1844 -6.9248 H 1 <0> 0.1245 24 H2 4.3300 -3.1034 -5.4205 H 1 <0> 0.1259 25 H3 3.6283 -2.7408 -3.0910 H 1 <0> 0.1256 26 H4 3.5710 1.4900 -3.7867 H 1 <0> 0.1235 27 H5 4.2832 1.1065 -6.1097 H 1 <0> 0.1251 28 H6 2.9918 -1.2169 -1.2213 H 1 <0> 0.1284 29 H7 3.0778 1.6986 -2.1038 H 1 <0> 0.1284 30 H8 4.5097 1.4341 0.6887 H 1 <0> 0.1040 31 H9 3.6399 2.9049 0.1904 H 1 <0> 0.1075 32 H10 4.0303 0.4795 3.1537 H 1 <0> 0.1714 33 H11 2.8973 1.5772 5.2519 H 1 <0> 0.1682 34 H12 1.9721 3.9930 1.9400 H 1 <0> 0.2002 35 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.1394 36 H14 -2.1420 1.2072 0.0186 H 1 <0> 0.1582 37 H15 -0.1926 4.8713 0.0302 H 1 <0> 0.1603 38 H16 2.0100 3.7702 0.0028 H 1 <0> 0.1335 39 H17 3.2029 -0.6822 0.6807 H 1 <0> 0.3821 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 26 1 12 6 27 1 13 7 8 2 14 7 28 1 15 8 9 1 16 8 29 1 17 9 10 1 18 9 16 1 19 9 22 1 20 10 11 1 21 10 30 1 22 10 31 1 23 11 15 1 24 11 12 1 25 12 13 2 26 12 32 1 27 13 14 1 28 13 33 1 29 14 15 2 30 15 34 1 31 16 21 ar 32 16 17 ar 33 17 18 ar 34 17 35 1 35 18 19 ar 36 18 36 1 37 19 20 ar 38 20 21 ar 39 20 37 1 40 21 38 1 41 22 39 1 @MOLECULE ZINC04626504 39 41 0 0 0 SMALL USER_CHARGES 1-imidazol-1-yl-4-phenyl-2-(4-pyridyl)but-3-en-2-ol @ATOM 1 C1 4.4023 -8.2733 -2.0791 C.ar 1 <0> -0.1133 2 C2 5.2587 -7.3494 -2.6509 C.ar 1 <0> -0.1195 3 C3 4.9364 -6.0078 -2.6421 C.ar 1 <0> -0.1030 4 C4 3.7435 -5.5839 -2.0552 C.ar 1 <0> -0.0672 5 C5 2.8867 -6.5203 -1.4756 C.ar 1 <0> -0.1101 6 C6 3.2180 -7.8595 -1.4960 C.ar 1 <0> -0.1191 7 C7 3.3920 -4.1482 -2.0424 C.2 1 <0> -0.0799 8 C8 2.2580 -3.7485 -1.4841 C.2 1 <0> -0.1896 9 C9 1.8995 -2.2848 -1.4709 C.3 1 <0> 0.2002 10 C10 1.7511 -1.8090 -0.0244 C.3 1 <0> 0.0830 11 N1 1.2869 -0.4196 -0.0125 N.pl3 1 <0> -0.4521 12 C11 2.0745 0.7000 -0.0140 C.2 1 <0> -0.0444 13 C12 1.2444 1.7603 -0.0004 C.2 1 <0> -0.0310 14 N2 -0.0156 1.3008 0.0092 N.2 1 <0> -0.4904 15 C13 0.0021 -0.0041 0.0020 C.2 1 <0> 0.1762 16 C14 0.5985 -2.0796 -2.2032 C.ar 1 <0> -0.0268 17 C15 -0.6123 -2.1443 -1.5307 C.ar 1 <0> -0.1748 18 C16 -1.7850 -1.9467 -2.2347 C.ar 1 <0> 0.1041 19 N3 -1.7613 -1.7089 -3.5316 N.ar 1 <0> -0.4768 20 C17 -0.6289 -1.6450 -4.2043 C.ar 1 <0> 0.1016 21 C18 0.5835 -1.8275 -3.5665 C.ar 1 <0> -0.1384 22 O1 2.9320 -1.5357 -2.1152 O.3 1 <0> -0.5380 23 H1 4.6594 -9.3223 -2.0882 H 1 <0> 0.1245 24 H2 6.1816 -7.6789 -3.1047 H 1 <0> 0.1259 25 H3 5.6057 -5.2875 -3.0888 H 1 <0> 0.1256 26 H4 1.9642 -6.1979 -1.0158 H 1 <0> 0.1235 27 H5 2.5536 -8.5858 -1.0517 H 1 <0> 0.1251 28 H6 4.0589 -3.4249 -2.4878 H 1 <0> 0.1285 29 H7 1.5910 -4.4718 -1.0387 H 1 <0> 0.1283 30 H8 2.7150 -1.8744 0.4803 H 1 <0> 0.1043 31 H9 1.0269 -2.4385 0.4926 H 1 <0> 0.1072 32 H10 3.1541 0.7276 -0.0238 H 1 <0> 0.1715 33 H11 1.5413 2.7987 0.0018 H 1 <0> 0.1681 34 H12 -0.8669 -0.6454 0.0072 H 1 <0> 0.2030 35 H13 -0.6384 -2.3432 -0.4695 H 1 <0> 0.1335 36 H14 -2.7321 -1.9914 -1.7175 H 1 <0> 0.1603 37 H15 -0.6492 -1.4482 -5.2660 H 1 <0> 0.1581 38 H16 1.5076 -1.7740 -4.1229 H 1 <0> 0.1393 39 H17 3.7994 -1.6208 -1.6964 H 1 <0> 0.3824 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 26 1 12 6 27 1 13 7 8 2 14 7 28 1 15 8 9 1 16 8 29 1 17 9 10 1 18 9 16 1 19 9 22 1 20 10 11 1 21 10 30 1 22 10 31 1 23 11 15 1 24 11 12 1 25 12 13 2 26 12 32 1 27 13 14 1 28 13 33 1 29 14 15 2 30 15 34 1 31 16 21 ar 32 16 17 ar 33 17 18 ar 34 17 35 1 35 18 19 ar 36 18 36 1 37 19 20 ar 38 20 21 ar 39 20 37 1 40 21 38 1 41 22 39 1 @MOLECULE ZINC04645069 30 33 0 0 0 SMALL USER_CHARGES 1-(9H-fluoren-9-yl)imidazole @ATOM 1 C1 -0.5036 7.2114 -2.9354 C.ar 1 <0> -0.1040 2 C2 -0.9485 5.9877 -3.4029 C.ar 1 <0> -0.1114 3 C3 -1.3047 4.9921 -2.5107 C.ar 1 <0> -0.0778 4 C4 -1.2172 5.2167 -1.1541 C.ar 1 <0> -0.1156 5 C5 -0.7699 6.4457 -0.6731 C.ar 1 <0> -0.0449 6 C6 -0.4126 7.4459 -1.5793 C.ar 1 <0> -0.0950 7 C7 -0.7708 6.4261 0.8106 C.ar 1 <0> -0.0447 8 C8 -0.4144 7.4021 1.7433 C.ar 1 <0> -0.0950 9 C9 -0.5074 7.1319 3.0927 C.ar 1 <0> -0.1041 10 C10 -0.9525 5.8962 3.5271 C.ar 1 <0> -0.1114 11 C11 -1.3069 4.9243 2.6086 C.ar 1 <0> -0.0780 12 C12 -1.2175 5.1858 1.2576 C.ar 1 <0> -0.1153 13 C13 -1.5254 4.3481 0.0408 C.3 1 <0> 0.2247 14 N1 -0.6809 3.1511 0.0255 N.pl3 1 <0> -0.4464 15 C14 -1.1128 1.8523 0.0168 C.2 1 <0> -0.0604 16 C15 -0.0126 1.0758 0.0080 C.2 1 <0> -0.0260 17 N2 1.0618 1.8787 0.0020 N.2 1 <0> -0.4936 18 C16 0.6692 3.1232 0.0125 C.2 1 <0> 0.1983 19 H1 -0.2268 7.9862 -3.6350 H 1 <0> 0.1321 20 H2 -1.0182 5.8095 -4.4658 H 1 <0> 0.1323 21 H3 -1.6521 4.0376 -2.8777 H 1 <0> 0.1254 22 H4 -0.0648 8.4027 -1.2186 H 1 <0> 0.1283 23 H5 -0.0661 8.3679 1.4084 H 1 <0> 0.1283 24 H6 -0.2313 7.8879 3.8128 H 1 <0> 0.1321 25 H7 -1.0238 5.6901 4.5849 H 1 <0> 0.1323 26 H8 -1.6542 3.9602 2.9498 H 1 <0> 0.1255 27 H9 -2.5779 4.0644 0.0370 H 1 <0> 0.1240 28 H10 -2.1388 1.5150 0.0186 H 1 <0> 0.1743 29 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.1704 30 H12 1.3167 3.9875 0.0112 H 1 <0> 0.1955 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 13 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 22 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 23 1 17 9 10 ar 18 9 24 1 19 10 11 ar 20 10 25 1 21 11 12 ar 22 11 26 1 23 12 13 1 24 13 14 1 25 13 27 1 26 14 18 1 27 14 15 1 28 15 16 2 29 15 28 1 30 16 17 1 31 16 29 1 32 17 18 2 33 18 30 1 @MOLECULE ZINC04709055 49 53 0 0 0 SMALL USER_CHARGES 9-amino-N-[2-(1H-indol-3-yl)ethyl]-4-(3-pyridyl)-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide @ATOM 1 C1 -0.7161 3.7459 0.0298 C.ar 1 <0> -0.1451 2 C2 0.6112 4.1528 0.0193 C.ar 1 <0> -0.0981 3 C3 1.6301 3.2259 0.0042 C.ar 1 <0> -0.1305 4 C4 1.3287 1.8677 -0.0006 C.ar 1 <0> 0.0947 5 C5 -0.0178 1.4607 0.0101 C.ar 1 <0> -0.1003 6 C6 -1.0347 2.4173 0.0299 C.ar 1 <0> -0.0708 7 C7 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1716 8 C8 1.2910 -0.3789 -0.0123 C.2 1 <0> 0.0609 9 N1 2.0981 0.7260 -0.0140 N.pl3 1 <0> -0.5947 10 H1 3.0679 0.7076 -0.0237 H 1 <0> 0.4169 11 C9 -1.1970 -0.9169 0.0090 C.3 1 <0> -0.0541 12 C10 -1.6931 -1.1181 -1.4243 C.3 1 <0> 0.1274 13 N2 -2.8588 -2.0055 -1.4175 N.am 1 <0> -0.7278 14 C11 -3.4681 -2.3265 -2.5760 C.2 1 <0> 0.6203 15 O1 -3.0496 -1.8789 -3.6285 O.2 1 <0> -0.5538 16 C12 -4.5956 -3.1848 -2.5695 C.2 1 <0> -0.3451 17 C13 -5.3429 -3.6214 -3.6417 C.2 1 <0> 0.3023 18 C14 -6.4662 -4.5084 -3.3852 C.ar 1 <0> -0.1888 19 C15 -7.3705 -5.0813 -4.3162 C.ar 1 <0> -0.0043 20 C16 -8.3649 -5.8948 -3.8638 C.ar 1 <0> -0.1770 21 C17 -8.4945 -6.1622 -2.4976 C.ar 1 <0> 0.2315 22 N3 -7.6477 -5.6248 -1.6287 N.ar 1 <0> -0.4478 23 C18 -6.6745 -4.8349 -2.0250 C.ar 1 <0> 0.1369 24 S1 -5.3820 -3.9646 -1.1734 S.3 1 <0> 0.1163 25 C19 -9.5812 -7.0494 -2.0183 C.ar 1 <0> -0.1130 26 C20 -9.7232 -7.3264 -0.6549 C.ar 1 <0> -0.0293 27 C21 -10.7542 -8.1602 -0.2586 C.ar 1 <0> -0.1762 28 C22 -11.6032 -8.6880 -1.2146 C.ar 1 <0> 0.1155 29 N4 -11.4446 -8.4087 -2.4939 N.ar 1 <0> -0.4841 30 C23 -10.4816 -7.6164 -2.9184 C.ar 1 <0> 0.1296 31 N5 -5.0313 -3.2240 -4.9347 N.pl3 1 <0> -0.8240 32 H2 -1.5030 4.4855 0.0412 H 1 <0> 0.1224 33 H3 0.8473 5.2067 0.0226 H 1 <0> 0.1252 34 H4 2.6595 3.5524 -0.0042 H 1 <0> 0.1196 35 H5 -2.0694 2.1082 0.0431 H 1 <0> 0.1208 36 H6 1.6393 -1.4012 -0.0211 H 1 <0> 0.1707 37 H7 -0.9177 -1.8804 0.4354 H 1 <0> 0.0773 38 H8 -1.9901 -0.4704 0.6087 H 1 <0> 0.0779 39 H9 -1.9724 -0.1546 -1.8507 H 1 <0> 0.0708 40 H10 -0.9000 -1.5646 -2.0240 H 1 <0> 0.0692 41 H11 -3.1920 -2.3620 -0.5792 H 1 <0> 0.3993 42 H12 -7.2714 -4.8751 -5.3717 H 1 <0> 0.1424 43 H13 -9.0579 -6.3359 -4.5649 H 1 <0> 0.1501 44 H14 -9.0453 -6.9008 0.0702 H 1 <0> 0.1484 45 H15 -10.8945 -8.3960 0.7860 H 1 <0> 0.1430 46 H16 -12.4090 -9.3388 -0.9087 H 1 <0> 0.1618 47 H17 -10.3865 -7.4075 -3.9737 H 1 <0> 0.1616 48 H18 -4.2792 -2.6320 -5.0922 H 1 <0> 0.4246 49 H19 -5.5656 -3.5382 -5.6808 H 1 <0> 0.3989 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 2 33 1 6 3 4 ar 7 3 34 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 35 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 36 1 17 9 10 1 18 11 12 1 19 11 37 1 20 11 38 1 21 12 13 1 22 12 39 1 23 12 40 1 24 13 14 am 25 13 41 1 26 14 15 2 27 14 16 1 28 16 24 1 29 16 17 2 30 17 18 1 31 17 31 1 32 18 23 ar 33 18 19 ar 34 19 20 ar 35 19 42 1 36 20 21 ar 37 20 43 1 38 21 22 ar 39 21 25 1 40 22 23 ar 41 23 24 1 42 25 30 ar 43 25 26 ar 44 26 27 ar 45 26 44 1 46 27 28 ar 47 27 45 1 48 28 29 ar 49 28 46 1 50 29 30 ar 51 30 47 1 52 31 48 1 53 31 49 1 @MOLECULE ZINC04762462 34 35 0 0 0 SMALL USER_CHARGES (2E,5E)-2-(2-methylpropylidene)-5-(4-pyridylmethylene)cyclopentan-1-one @ATOM 1 C1 5.2861 -0.2861 -1.5566 C.3 1 <0> -0.1460 2 C2 4.4488 -0.3080 -0.2762 C.3 1 <0> -0.0778 3 C3 5.3762 -0.3826 0.9384 C.3 1 <0> -0.1460 4 C4 3.6182 0.9470 -0.1977 C.2 1 <0> -0.0419 5 C5 2.2903 0.8646 -0.1529 C.2 1 <0> -0.2147 6 C6 1.4843 -0.4104 -0.1731 C.3 1 <0> -0.0854 7 C7 0.0088 0.0026 -0.1038 C.3 1 <0> -0.0973 8 C8 -0.0164 1.5095 -0.0446 C.2 1 <0> -0.1818 9 C9 -1.1235 2.2764 0.0200 C.2 1 <0> -0.0270 10 C10 -2.4560 1.6572 -0.0880 C.ar 1 <0> -0.0274 11 C11 -3.6119 2.4450 -0.1787 C.ar 1 <0> -0.1535 12 C12 -4.8387 1.8218 -0.2830 C.ar 1 <0> 0.0989 13 N1 -4.9326 0.5063 -0.2877 N.ar 1 <0> -0.4822 14 C13 -3.8721 -0.2728 -0.1994 C.ar 1 <0> 0.0999 15 C14 -2.6047 0.2633 -0.0971 C.ar 1 <0> -0.1928 16 C15 1.3615 1.9994 -0.0755 C.2 1 <0> 0.4204 17 O1 1.6890 3.1716 -0.0420 O.2 1 <0> -0.4468 18 H1 4.6254 -0.2329 -2.4219 H 1 <0> 0.0575 19 H2 5.9425 0.5841 -1.5467 H 1 <0> 0.0595 20 H3 5.8869 -1.1938 -1.6134 H 1 <0> 0.0635 21 H4 3.7924 -1.1781 -0.2862 H 1 <0> 0.0833 22 H5 4.7797 -0.3982 1.8506 H 1 <0> 0.0575 23 H6 5.9770 -1.2903 0.8816 H 1 <0> 0.0634 24 H7 6.0326 0.4876 0.9483 H 1 <0> 0.0595 25 H8 4.1002 1.9133 -0.1777 H 1 <0> 0.1263 26 H9 1.7401 -1.0275 0.6882 H 1 <0> 0.0852 27 H10 1.6755 -0.9593 -1.0952 H 1 <0> 0.0851 28 H11 -0.4536 -0.4138 0.7911 H 1 <0> 0.0966 29 H12 -0.5187 -0.3448 -0.9921 H 1 <0> 0.0961 30 H13 -1.0335 3.3447 0.1509 H 1 <0> 0.1405 31 H14 -3.5431 3.5227 -0.1708 H 1 <0> 0.1400 32 H15 -5.7350 2.4198 -0.3578 H 1 <0> 0.1594 33 H16 -3.9973 -1.3455 -0.2076 H 1 <0> 0.1589 34 H17 -1.7409 -0.3809 -0.0247 H 1 <0> 0.1693 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 21 1 8 3 22 1 9 3 23 1 10 3 24 1 11 4 5 2 12 4 25 1 13 5 16 1 14 5 6 1 15 6 7 1 16 6 26 1 17 6 27 1 18 7 8 1 19 7 28 1 20 7 29 1 21 8 9 2 22 8 16 1 23 9 10 1 24 9 30 1 25 10 15 ar 26 10 11 ar 27 11 12 ar 28 11 31 1 29 12 13 ar 30 12 32 1 31 13 14 ar 32 14 15 ar 33 14 33 1 34 15 34 1 35 16 17 2 @MOLECULE ZINC04888420 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1121 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1141 3 C3 0.0057 -0.6876 -1.2000 C.ar 1 <0> -0.0642 4 C4 0.0240 -2.0689 -1.2108 C.ar 1 <0> -0.2000 5 C5 0.0391 -2.7708 -0.0143 C.ar 1 <0> 0.1486 6 C6 0.0359 -2.0827 1.1910 C.ar 1 <0> -0.1166 7 C7 0.0229 -0.7004 1.1961 C.ar 1 <0> -0.0527 8 Br1 0.0559 -3.0351 2.8246 Br 1 <0> -0.0274 9 O1 0.0567 -4.1298 -0.0224 O.3 1 <0> -0.2791 10 C8 0.0584 -4.7710 -1.2995 C.3 1 <0> 0.0725 11 C9 0.0787 -6.2660 -1.1109 C.2 1 <0> 0.4674 12 O2 0.0905 -6.7359 0.0064 O.2 1 <0> -0.4468 13 O3 0.0838 -7.0766 -2.1793 O.3 1 <0> -0.2228 14 N1 0.1032 -8.4551 -1.8563 N.2 1 <0> -0.3768 15 C10 0.1099 -9.3460 -2.8054 C.2 1 <0> 0.4368 16 C11 0.1303 -10.7872 -2.4677 C.ar 1 <0> -0.1158 17 C12 0.1435 -11.7544 -3.4786 C.ar 1 <0> -0.0440 18 C13 0.1628 -13.0881 -3.1102 C.ar 1 <0> -0.1739 19 C14 0.1684 -13.4194 -1.7671 C.ar 1 <0> 0.1246 20 N2 0.1556 -12.4854 -0.8358 N.ar 1 <0> -0.4818 21 C15 0.1424 -11.2031 -1.1369 C.ar 1 <0> 0.1599 22 N3 0.0980 -8.9461 -4.1292 N.pl3 1 <0> -0.8623 23 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0729 24 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0693 25 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0693 26 H4 -0.0061 -0.1411 -2.1314 H 1 <0> 0.1342 27 H5 0.0261 -2.6020 -2.1500 H 1 <0> 0.1380 28 H6 0.0245 -0.1642 2.1335 H 1 <0> 0.1412 29 H7 -0.8381 -4.4863 -1.8502 H 1 <0> 0.1081 30 H8 0.9417 -4.4633 -1.8593 H 1 <0> 0.1081 31 H9 0.1384 -11.4674 -4.5197 H 1 <0> 0.1395 32 H10 0.1731 -13.8622 -3.8633 H 1 <0> 0.1465 33 H11 0.1831 -14.4594 -1.4764 H 1 <0> 0.1650 34 H12 0.1369 -10.4676 -0.3461 H 1 <0> 0.1747 35 H13 0.0846 -8.0018 -4.3505 H 1 <0> 0.4124 36 H14 0.1030 -9.6099 -4.8364 H 1 <0> 0.4016 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 26 1 9 4 5 ar 10 4 27 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 8 1 15 7 28 1 16 9 10 1 17 10 11 1 18 10 29 1 19 10 30 1 20 11 12 2 21 11 13 1 22 13 14 1 23 14 15 2 24 15 16 1 25 15 22 1 26 16 21 ar 27 16 17 ar 28 17 18 ar 29 17 31 1 30 18 19 ar 31 18 32 1 32 19 20 ar 33 19 33 1 34 20 21 ar 35 21 34 1 36 22 35 1 37 22 36 1 @MOLECULE ZINC04902726 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1137 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0658 3 C3 0.0059 -0.6984 -1.1993 C.ar 1 <0> -0.1062 4 C4 0.0243 -2.0680 -1.2348 C.ar 1 <0> -0.0597 5 C5 0.0401 -2.8217 -0.0383 C.ar 1 <0> 0.0948 6 C6 0.0357 -2.0812 1.1657 C.ar 1 <0> -0.1418 7 C7 0.0229 -0.7088 1.1914 C.ar 1 <0> -0.0651 8 S1 0.0594 -3.3615 2.3973 S.3 1 <0> -0.0007 9 C8 0.0732 -4.7523 1.2749 C.2 1 <0> 0.3695 10 N1 0.0594 -4.1649 0.1011 N.2 1 <0> -0.5039 11 N2 0.0930 -6.1060 1.5689 N.am 1 <0> -0.6190 12 C9 0.1008 -7.0122 0.5713 C.2 1 <0> 0.5118 13 O1 0.0905 -6.6427 -0.5837 O.2 1 <0> -0.4588 14 C10 0.1223 -8.4848 0.8911 C.3 1 <0> -0.0980 15 C11 1.3794 -8.8125 1.7001 C.3 1 <0> -0.1288 16 C12 1.3805 -10.3032 2.0529 C.3 1 <0> 0.1188 17 N3 1.2393 -11.0822 0.8152 N.pl3 1 <0> -0.9982 18 C13 0.1143 -10.7854 -0.0819 C.3 1 <0> 0.1160 19 C14 0.1273 -9.2892 -0.4108 C.3 1 <0> -0.1145 20 S2 2.3279 -12.2718 0.4381 S.o2 1 <0> 2.6961 21 O2 2.2812 -12.4327 -0.9729 O.2 1 <0> -0.9449 22 O3 3.5288 -11.9574 1.1297 O.2 1 <0> -0.9485 23 C15 1.7228 -13.7721 1.1363 C.ar 1 <0> -0.7375 24 C16 2.0760 -14.1390 2.4262 C.ar 1 <0> 0.0243 25 C17 1.5762 -15.3280 2.9342 C.ar 1 <0> -0.1920 26 C18 0.7482 -16.1029 2.1439 C.ar 1 <0> 0.1542 27 N4 0.4336 -15.7228 0.9212 N.ar 1 <0> -0.4939 28 C19 0.8856 -14.5952 0.4076 C.ar 1 <0> 0.2007 29 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0765 30 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0727 31 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0706 32 H4 -0.0063 -0.1466 -2.1277 H 1 <0> 0.1355 33 H5 0.0264 -2.5776 -2.1870 H 1 <0> 0.1351 34 H6 0.0248 -0.1829 2.1348 H 1 <0> 0.1339 35 H7 0.1012 -6.4016 2.4927 H 1 <0> 0.4286 36 H8 -0.7619 -8.7427 1.4739 H 1 <0> 0.1109 37 H9 2.2642 -8.5780 1.1083 H 1 <0> 0.0827 38 H10 1.3867 -8.2218 2.6161 H 1 <0> 0.0846 39 H11 2.3193 -10.5621 2.5425 H 1 <0> 0.1017 40 H12 0.5460 -10.5216 2.7193 H 1 <0> 0.0779 41 H13 0.2176 -11.3624 -1.0009 H 1 <0> 0.1031 42 H14 -0.8235 -11.0431 0.4104 H 1 <0> 0.0767 43 H15 -0.7565 -9.0379 -0.9972 H 1 <0> 0.0912 44 H16 1.0240 -9.0503 -0.9827 H 1 <0> 0.0826 45 H17 2.7254 -13.5134 3.0206 H 1 <0> 0.1521 46 H18 1.8308 -15.6450 3.9348 H 1 <0> 0.1486 47 H19 0.3546 -17.0306 2.5324 H 1 <0> 0.1672 48 H20 0.6019 -14.3143 -0.5959 H 1 <0> 0.1727 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 32 1 9 4 5 ar 10 4 33 1 11 5 10 1 12 5 6 ar 13 6 7 ar 14 6 8 1 15 7 34 1 16 8 9 1 17 9 10 2 18 9 11 1 19 11 12 am 20 11 35 1 21 12 13 2 22 12 14 1 23 14 19 1 24 14 15 1 25 14 36 1 26 15 16 1 27 15 37 1 28 15 38 1 29 16 17 1 30 16 39 1 31 16 40 1 32 17 18 1 33 17 20 1 34 18 19 1 35 18 41 1 36 18 42 1 37 19 43 1 38 19 44 1 39 20 21 2 40 20 22 2 41 20 23 1 42 23 28 ar 43 23 24 ar 44 24 25 ar 45 24 45 1 46 25 26 ar 47 25 46 1 48 26 27 ar 49 26 47 1 50 27 28 ar 51 28 48 1 @MOLECULE ZINC05151836 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3788 0.0096 C.ar 1 <0> -0.1692 2 C2 1.1809 2.0726 0.0019 C.ar 1 <0> -0.0474 3 C3 2.3724 1.3389 -0.0134 C.ar 1 <0> -0.0737 4 C4 2.3057 -0.0549 -0.0203 C.ar 1 <0> 0.1542 5 N1 1.1411 -0.6696 -0.0124 N.ar 1 <0> -0.4800 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1196 7 C6 3.6802 2.0290 -0.0227 C.2 1 <0> 0.1606 8 N2 4.9022 1.5157 -0.0426 N.2 1 <0> -0.4814 9 C7 5.9647 2.2858 -0.0485 C.2 1 <0> 0.0469 10 C8 5.8217 3.6378 -0.0340 C.2 1 <0> -0.1792 11 S1 4.0390 3.7807 -0.0179 S.3 1 <0> 0.0310 12 C9 7.3412 1.6726 -0.0708 C.3 1 <0> 0.1880 13 N3 7.7547 1.3509 1.2973 N.pl3 1 <0> -1.1100 14 S2 9.0413 0.3414 1.5576 S.o2 1 <0> 2.6958 15 O1 9.2066 0.2491 2.9660 O.2 1 <0> -0.9497 16 O2 8.8334 -0.8010 0.7385 O.2 1 <0> -0.9448 17 C10 10.4753 1.1537 0.9345 C.ar 1 <0> -0.6682 18 C11 10.8550 0.9720 -0.3823 C.ar 1 <0> -0.0154 19 C12 11.9796 1.6093 -0.8717 C.ar 1 <0> -0.1115 20 C13 12.7251 2.4291 -0.0437 C.ar 1 <0> -0.0384 21 C14 12.3448 2.6107 1.2738 C.ar 1 <0> -0.1120 22 C15 11.2171 1.9771 1.7609 C.ar 1 <0> -0.0110 23 Br1 14.2642 3.3009 -0.7126 Br 1 <0> -0.0309 24 H1 -0.9559 1.9117 0.0259 H 1 <0> 0.1465 25 H2 1.1954 3.1525 0.0072 H 1 <0> 0.1395 26 H3 3.2169 -0.6345 -0.0324 H 1 <0> 0.1703 27 H4 -0.9309 -0.5480 0.0084 H 1 <0> 0.1647 28 H5 6.5755 4.4111 -0.0356 H 1 <0> 0.2048 29 H6 7.3234 0.7615 -0.6688 H 1 <0> 0.1009 30 H7 8.0468 2.3797 -0.5069 H 1 <0> 0.0850 31 H8 7.2748 1.7293 2.0506 H 1 <0> 0.4217 32 H9 10.2731 0.3316 -1.0286 H 1 <0> 0.1518 33 H10 12.2764 1.4670 -1.9003 H 1 <0> 0.1456 34 H11 12.9265 3.2507 1.9206 H 1 <0> 0.1452 35 H12 10.9177 2.1220 2.7884 H 1 <0> 0.1510 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 6 27 1 12 7 11 1 13 7 8 2 14 8 9 1 15 9 10 2 16 9 12 1 17 10 11 1 18 10 28 1 19 12 13 1 20 12 29 1 21 12 30 1 22 13 14 1 23 13 31 1 24 14 15 2 25 14 16 2 26 14 17 1 27 17 22 ar 28 17 18 ar 29 18 19 ar 30 18 32 1 31 19 20 ar 32 19 33 1 33 20 21 ar 34 20 23 1 35 21 22 ar 36 21 34 1 37 22 35 1 @MOLECULE ZINC58047794 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3586 1.0334 0.4511 C.3 1 <0> 0.0209 2 N1 0.1342 -0.3898 0.1650 N.3 1 <0> -0.5315 3 C2 0.5603 -1.2274 1.2941 C.3 1 <0> 0.0042 4 C3 -1.2720 -0.6427 -0.1768 C.3 1 <0> 0.1121 5 H1 -1.5846 0.0458 -0.9618 H 1 <0> 0.1006 6 C4 -1.4258 -2.0827 -0.6704 C.3 1 <0> 0.1369 7 N2 -0.5026 -2.3187 -1.7832 N.pl3 1 <0> -0.6721 8 C5 -0.4625 -3.5260 -2.3810 C.2 1 <0> 0.5609 9 S1 -1.4903 -4.7837 -1.8401 S.2 1 <0> -0.6440 10 N3 0.3868 -3.7431 -3.4048 N.pl3 1 <0> -0.6868 11 C6 0.4304 -5.0553 -4.0546 C.3 1 <0> 0.1308 12 C7 1.4705 -5.0345 -5.1766 C.3 1 <0> -0.0926 13 C8 1.5153 -6.3844 -5.8451 C.ar 1 <0> -0.0844 14 C9 2.3736 -7.3605 -5.3745 C.ar 1 <0> -0.1116 15 C10 2.4147 -8.5987 -5.9877 C.ar 1 <0> -0.1177 16 C11 1.5973 -8.8610 -7.0712 C.ar 1 <0> -0.1187 17 C12 0.7384 -7.8851 -7.5412 C.ar 1 <0> -0.1178 18 C13 0.6942 -6.6483 -6.9253 C.ar 1 <0> -0.1118 19 C14 -2.1307 -0.4358 1.0442 C.ar 1 <0> -0.1746 20 C15 -3.0407 0.6094 1.0936 C.ar 1 <0> -0.0586 21 C16 -3.8096 0.7613 2.2371 C.ar 1 <0> -0.1725 22 C17 -3.6448 -0.1278 3.2826 C.ar 1 <0> 0.1051 23 N4 -2.7691 -1.1102 3.2008 N.ar 1 <0> -0.4812 24 C18 -2.0254 -1.2886 2.1264 C.ar 1 <0> 0.1104 25 H2 1.4197 1.2047 0.6323 H 1 <0> 0.0734 26 H3 0.0345 1.6308 -0.4011 H 1 <0> 0.0701 27 H4 -0.2118 1.3209 1.3343 H 1 <0> 0.0313 28 H5 0.0858 -0.8727 2.2091 H 1 <0> 0.0415 29 H6 0.2679 -2.2612 1.1104 H 1 <0> 0.0754 30 H7 1.6436 -1.1697 1.4008 H 1 <0> 0.0743 31 H8 -1.1983 -2.7719 0.1429 H 1 <0> 0.0902 32 H9 -2.4498 -2.2438 -1.0074 H 1 <0> 0.0950 33 H10 0.0798 -1.6061 -2.0897 H 1 <0> 0.4046 34 H11 0.9692 -3.0305 -3.7113 H 1 <0> 0.3971 35 H12 0.7020 -5.8150 -3.3216 H 1 <0> 0.0893 36 H13 -0.5496 -5.2869 -4.4719 H 1 <0> 0.0891 37 H14 1.1989 -4.2749 -5.9096 H 1 <0> 0.0792 38 H15 2.4504 -4.8029 -4.7594 H 1 <0> 0.0795 39 H16 3.0122 -7.1556 -4.5280 H 1 <0> 0.1222 40 H17 3.0858 -9.3611 -5.6205 H 1 <0> 0.1234 41 H18 1.6300 -9.8281 -7.5507 H 1 <0> 0.1226 42 H19 0.1000 -8.0899 -8.3879 H 1 <0> 0.1233 43 H20 0.0204 -5.8872 -7.2902 H 1 <0> 0.1220 44 H21 -3.1476 1.2891 0.2612 H 1 <0> 0.1347 45 H22 -4.5280 1.5644 2.3103 H 1 <0> 0.1381 46 H23 -4.2399 -0.0163 4.1769 H 1 <0> 0.1584 47 H24 -1.3225 -2.1080 2.0938 H 1 <0> 0.1592 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 3 28 1 8 3 29 1 9 3 30 1 10 4 5 1 11 4 6 1 12 4 19 1 13 6 7 1 14 6 31 1 15 6 32 1 16 7 8 1 17 7 33 1 18 8 9 2 19 8 10 1 20 10 11 1 21 10 34 1 22 11 12 1 23 11 35 1 24 11 36 1 25 12 13 1 26 12 37 1 27 12 38 1 28 13 18 ar 29 13 14 ar 30 14 15 ar 31 14 39 1 32 15 16 ar 33 15 40 1 34 16 17 ar 35 16 41 1 36 17 18 ar 37 17 42 1 38 18 43 1 39 19 24 ar 40 19 20 ar 41 20 21 ar 42 20 44 1 43 21 22 ar 44 21 45 1 45 22 23 ar 46 22 46 1 47 23 24 ar 48 24 47 1 @MOLECULE ZINC58047794 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9666 -2.5396 -1.1611 C.3 1 <0> -0.0571 2 N1 -1.4782 -1.9696 0.0924 N.4 1 <0> -0.3803 3 C2 -0.7517 -2.5530 1.2281 C.3 1 <0> -0.0482 4 C3 -1.2846 -0.5134 0.0832 C.3 1 <0> 0.0706 5 H1 -0.2224 -0.2888 -0.0136 H 1 <0> 0.1515 6 C4 -2.0442 0.0946 -1.0976 C.3 1 <0> 0.1157 7 N2 -1.7661 1.5312 -1.1695 N.pl3 1 <0> -0.7040 8 C5 -2.2668 2.2730 -2.2017 C.cat 1 <0> 0.5330 9 N3 -2.0074 3.6129 -2.2687 N.pl3 1 <0> -0.6835 10 C6 -2.5443 4.4084 -3.3756 C.3 1 <0> 0.1277 11 C7 -2.1098 5.8664 -3.2134 C.3 1 <0> -0.0903 12 C8 -2.6621 6.6847 -4.3520 C.ar 1 <0> -0.0914 13 C9 -1.9305 6.8323 -5.5156 C.ar 1 <0> -0.1117 14 C10 -2.4370 7.5829 -6.5600 C.ar 1 <0> -0.1162 15 C11 -3.6754 8.1856 -6.4411 C.ar 1 <0> -0.1141 16 C12 -4.4074 8.0373 -5.2778 C.ar 1 <0> -0.1161 17 C13 -3.9027 7.2831 -4.2350 C.ar 1 <0> -0.1117 18 S1 -3.1901 1.5466 -3.3744 S.3 1 <0> -0.5508 19 C14 -1.8064 0.0708 1.3706 C.ar 1 <0> -0.2036 20 C15 -1.1199 1.0945 2.0061 C.ar 1 <0> -0.0493 21 C16 -1.6371 1.6013 3.1883 C.ar 1 <0> -0.1536 22 C17 -2.8116 1.0731 3.6907 C.ar 1 <0> 0.1333 23 N4 -3.4374 0.0993 3.0594 N.ar 1 <0> -0.4620 24 C18 -2.9779 -0.4028 1.9297 C.ar 1 <0> 0.1117 25 H2 -0.9977 -3.6277 -1.1048 H 1 <0> 0.1343 26 H3 -1.5843 -2.2010 -1.9929 H 1 <0> 0.1327 27 H4 0.0618 -2.2129 -1.3157 H 1 <0> 0.1264 28 H5 -1.1313 -2.1301 2.1582 H 1 <0> 0.1207 29 H6 -0.8953 -3.6335 1.2349 H 1 <0> 0.1333 30 H7 0.3108 -2.3283 1.1338 H 1 <0> 0.1257 31 H8 -1.7222 -0.3845 -2.0222 H 1 <0> 0.1147 32 H9 -3.1142 -0.0620 -0.9607 H 1 <0> 0.1041 33 H10 -1.4679 4.0373 -1.5834 H 1 <0> 0.3976 34 H11 -2.1647 4.0191 -4.3203 H 1 <0> 0.0929 35 H12 -3.6327 4.3508 -3.3700 H 1 <0> 0.0923 36 H13 -2.4894 6.2557 -2.2687 H 1 <0> 0.0796 37 H14 -1.0214 5.9240 -3.2190 H 1 <0> 0.0800 38 H15 -0.9630 6.3614 -5.6085 H 1 <0> 0.1215 39 H16 -1.8651 7.6988 -7.4688 H 1 <0> 0.1254 40 H17 -4.0708 8.7727 -7.2568 H 1 <0> 0.1254 41 H18 -5.3747 8.5085 -5.1848 H 1 <0> 0.1254 42 H19 -4.4762 7.1642 -3.3277 H 1 <0> 0.1213 43 H20 -0.2039 1.4873 1.5902 H 1 <0> 0.1447 44 H21 -1.1287 2.3984 3.7103 H 1 <0> 0.1537 45 H22 -3.2211 1.4624 4.6111 H 1 <0> 0.1733 46 H23 -3.5210 -1.1965 1.4384 H 1 <0> 0.1516 47 H24 -1.2266 1.9556 -0.4842 H 1 <0> 0.3964 48 H25 -2.4617 -2.1776 0.1797 H 1 <0> 0.4274 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 48 1 8 3 28 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 6 1 13 4 19 1 14 6 7 1 15 6 31 1 16 6 32 1 17 7 8 2 18 7 47 1 19 8 9 1 20 8 18 1 21 9 10 1 22 9 33 1 23 10 11 1 24 10 34 1 25 10 35 1 26 11 12 1 27 11 36 1 28 11 37 1 29 12 17 ar 30 12 13 ar 31 13 14 ar 32 13 38 1 33 14 15 ar 34 14 39 1 35 15 16 ar 36 15 40 1 37 16 17 ar 38 16 41 1 39 17 42 1 40 19 24 ar 41 19 20 ar 42 20 21 ar 43 20 43 1 44 21 22 ar 45 21 44 1 46 22 23 ar 47 22 45 1 48 23 24 ar 49 24 46 1 @MOLECULE ZINC58047800 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7533 -0.3723 0.8472 C.3 1 <0> -0.0012 2 N1 0.0204 0.0249 -0.3623 N.3 1 <0> -0.5306 3 C2 0.6928 -0.4692 -1.5714 C.3 1 <0> 0.0220 4 C3 -1.3731 -0.4368 -0.3090 C.3 1 <0> 0.1125 5 H1 -2.0010 0.2347 -0.8946 H 1 <0> 0.1023 6 C4 -1.8523 -0.4454 1.1441 C.3 1 <0> 0.1257 7 N2 -1.7404 0.9041 1.7032 N.pl3 1 <0> -0.6782 8 C5 -2.0275 1.1214 3.0019 C.2 1 <0> 0.5591 9 S1 -2.5229 -0.1797 3.9984 S.2 1 <0> -0.6380 10 N3 -1.9246 2.3629 3.5163 N.pl3 1 <0> -0.6853 11 C6 -2.2367 2.5990 4.9280 C.3 1 <0> 0.1302 12 C7 -2.0408 4.0813 5.2526 C.3 1 <0> -0.0926 13 C8 -2.3618 4.3243 6.7049 C.ar 1 <0> -0.0848 14 C9 -3.6523 4.6442 7.0833 C.ar 1 <0> -0.1117 15 C10 -3.9467 4.8671 8.4154 C.ar 1 <0> -0.1177 16 C11 -2.9508 4.7695 9.3691 C.ar 1 <0> -0.1184 17 C12 -1.6606 4.4487 8.9908 C.ar 1 <0> -0.1176 18 C13 -1.3670 4.2216 7.6592 C.ar 1 <0> -0.1116 19 C14 -1.4627 -1.8303 -0.8757 C.ar 1 <0> -0.1646 20 C15 -2.1748 -2.0697 -2.0412 C.ar 1 <0> -0.0601 21 C16 -2.2301 -3.3674 -2.5258 C.ar 1 <0> -0.1692 22 C17 -1.5782 -4.3723 -1.8360 C.ar 1 <0> 0.1032 23 N4 -0.9106 -4.1078 -0.7302 N.ar 1 <0> -0.4789 24 C18 -0.8315 -2.8845 -0.2436 C.ar 1 <0> 0.1077 25 H2 1.7513 0.0655 0.8276 H 1 <0> 0.0732 26 H3 0.2186 -0.0185 1.7287 H 1 <0> 0.0801 27 H4 0.8338 -1.4588 0.8829 H 1 <0> 0.0365 28 H5 0.7929 -1.5531 -1.5142 H 1 <0> 0.0336 29 H6 0.1029 -0.2046 -2.4490 H 1 <0> 0.0690 30 H7 1.6814 -0.0165 -1.6480 H 1 <0> 0.0720 31 H8 -2.8923 -0.7692 1.1818 H 1 <0> 0.0933 32 H9 -1.2367 -1.1317 1.7255 H 1 <0> 0.0974 33 H10 -1.4597 1.6413 1.1386 H 1 <0> 0.4047 34 H11 -1.6439 3.1000 2.9517 H 1 <0> 0.3976 35 H12 -3.2716 2.3180 5.1233 H 1 <0> 0.0897 36 H13 -1.5736 1.9998 5.5519 H 1 <0> 0.0899 37 H14 -1.0059 4.3623 5.0573 H 1 <0> 0.0797 38 H15 -2.7039 4.6806 4.6287 H 1 <0> 0.0795 39 H16 -4.4303 4.7204 6.3382 H 1 <0> 0.1221 40 H17 -4.9548 5.1177 8.7110 H 1 <0> 0.1234 41 H18 -3.1808 4.9443 10.4098 H 1 <0> 0.1227 42 H19 -0.8824 4.3728 9.7359 H 1 <0> 0.1235 43 H20 -0.3597 3.9673 7.3640 H 1 <0> 0.1222 44 H21 -2.6748 -1.2645 -2.5590 H 1 <0> 0.1363 45 H22 -2.7759 -3.5904 -3.4307 H 1 <0> 0.1387 46 H23 -1.6164 -5.3859 -2.2069 H 1 <0> 0.1586 47 H24 -0.2709 -2.7055 0.6619 H 1 <0> 0.1543 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 3 28 1 8 3 29 1 9 3 30 1 10 4 5 1 11 4 6 1 12 4 19 1 13 6 7 1 14 6 31 1 15 6 32 1 16 7 8 1 17 7 33 1 18 8 9 2 19 8 10 1 20 10 11 1 21 10 34 1 22 11 12 1 23 11 35 1 24 11 36 1 25 12 13 1 26 12 37 1 27 12 38 1 28 13 18 ar 29 13 14 ar 30 14 15 ar 31 14 39 1 32 15 16 ar 33 15 40 1 34 16 17 ar 35 16 41 1 36 17 18 ar 37 17 42 1 38 18 43 1 39 19 24 ar 40 19 20 ar 41 20 21 ar 42 20 44 1 43 21 22 ar 44 21 45 1 45 22 23 ar 46 22 46 1 47 23 24 ar 48 24 47 1 @MOLECULE ZINC58047800 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4690 1.4470 -1.0734 C.3 1 <0> -0.0487 2 N1 -2.0136 0.0639 -1.2676 N.4 1 <0> -0.3804 3 C2 -1.2461 -0.0280 -2.5168 C.3 1 <0> -0.0562 4 C3 -1.1616 -0.3341 -0.1390 C.3 1 <0> 0.0707 5 H1 -0.2793 0.3052 -0.1067 H 1 <0> 0.1506 6 C4 -0.7294 -1.7911 -0.3153 C.3 1 <0> 0.1158 7 N2 0.2176 -2.1510 0.7429 N.pl3 1 <0> -0.7036 8 C5 0.6622 -3.4382 0.8529 C.cat 1 <0> 0.5332 9 N3 1.5454 -3.7738 1.8399 N.pl3 1 <0> -0.6835 10 C6 2.0222 -5.1541 1.9579 C.3 1 <0> 0.1278 11 C7 2.9938 -5.2591 3.1351 C.3 1 <0> -0.0902 12 C8 3.4843 -6.6789 3.2565 C.ar 1 <0> -0.0914 13 C9 2.7926 -7.5846 4.0390 C.ar 1 <0> -0.1117 14 C10 3.2425 -8.8869 4.1503 C.ar 1 <0> -0.1161 15 C11 4.3837 -9.2838 3.4788 C.ar 1 <0> -0.1141 16 C12 5.0749 -8.3783 2.6956 C.ar 1 <0> -0.1162 17 C13 4.6226 -7.0771 2.5808 C.ar 1 <0> -0.1116 18 S1 0.1294 -4.5942 -0.2125 S.3 1 <0> -0.5506 19 C14 -1.9330 -0.1911 1.1476 C.ar 1 <0> -0.2020 20 C15 -1.3166 0.3112 2.2837 C.ar 1 <0> -0.0477 21 C16 -2.0652 0.4250 3.4449 C.ar 1 <0> -0.1542 22 C17 -3.3918 0.0368 3.4318 C.ar 1 <0> 0.1329 23 N4 -3.9450 -0.4372 2.3328 N.ar 1 <0> -0.4619 24 C18 -3.2650 -0.5536 1.2087 C.ar 1 <0> 0.1115 25 H2 -3.1012 1.7423 -1.9108 H 1 <0> 0.1333 26 H3 -3.0385 1.5152 -0.1465 H 1 <0> 0.1209 27 H4 -1.6053 2.1097 -1.0188 H 1 <0> 0.1256 28 H5 -1.0113 -1.0722 -2.7229 H 1 <0> 0.1318 29 H6 -1.8366 0.3804 -3.3369 H 1 <0> 0.1342 30 H7 -0.3209 0.5397 -2.4174 H 1 <0> 0.1260 31 H8 -1.6038 -2.4392 -0.2562 H 1 <0> 0.1101 32 H9 -0.2516 -1.9133 -1.2874 H 1 <0> 0.1084 33 H10 1.8568 -3.0983 2.4625 H 1 <0> 0.3976 34 H11 1.1744 -5.8182 2.1262 H 1 <0> 0.0921 35 H12 2.5325 -5.4420 1.0388 H 1 <0> 0.0928 36 H13 3.8416 -4.5950 2.9669 H 1 <0> 0.0800 37 H14 2.4835 -4.9712 4.0542 H 1 <0> 0.0795 38 H15 1.9010 -7.2746 4.5636 H 1 <0> 0.1212 39 H16 2.7025 -9.5943 4.7622 H 1 <0> 0.1253 40 H17 4.7356 -10.3011 3.5663 H 1 <0> 0.1254 41 H18 5.9667 -8.6883 2.1712 H 1 <0> 0.1254 42 H19 5.1605 -6.3707 1.9659 H 1 <0> 0.1216 43 H20 -0.2779 0.6064 2.2644 H 1 <0> 0.1440 44 H21 -1.6176 0.8118 4.3485 H 1 <0> 0.1532 45 H22 -3.9819 0.1222 4.3323 H 1 <0> 0.1730 46 H23 -3.7537 -0.9411 0.3270 H 1 <0> 0.1514 47 H24 0.5290 -1.4755 1.3655 H 1 <0> 0.3966 48 H25 -2.8131 -0.5495 -1.3182 H 1 <0> 0.4279 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 48 1 8 3 28 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 6 1 13 4 19 1 14 6 7 1 15 6 31 1 16 6 32 1 17 7 8 2 18 7 47 1 19 8 9 1 20 8 18 1 21 9 10 1 22 9 33 1 23 10 11 1 24 10 34 1 25 10 35 1 26 11 12 1 27 11 36 1 28 11 37 1 29 12 17 ar 30 12 13 ar 31 13 14 ar 32 13 38 1 33 14 15 ar 34 14 39 1 35 15 16 ar 36 15 40 1 37 16 17 ar 38 16 41 1 39 17 42 1 40 19 24 ar 41 19 20 ar 42 20 21 ar 43 20 43 1 44 21 22 ar 45 21 44 1 46 22 23 ar 47 22 45 1 48 23 24 ar 49 24 46 1 @MOLECULE ZINC00613276 31 33 0 0 0 SMALL USER_CHARGES 6-methyl-N-[4-(4-pyridyl)thiazol-2-yl]pyridin-2-amine @ATOM 1 C1 1.1017 -2.1199 -0.0026 C.3 1 <0> -0.1095 2 C2 1.1347 -0.6133 -0.0030 C.ar 1 <0> 0.1790 3 C3 2.3503 0.0418 -0.0115 C.ar 1 <0> -0.2046 4 C4 2.3746 1.4299 -0.0118 C.ar 1 <0> -0.0301 5 C5 1.1706 2.1114 -0.0035 C.ar 1 <0> -0.2094 6 C6 -0.0166 1.3870 0.0048 C.ar 1 <0> 0.3787 7 N1 0.0018 0.0628 0.0048 N.ar 1 <0> -0.5270 8 N2 -1.2347 2.0596 0.0191 N.pl3 1 <0> -0.5920 9 C7 -2.4208 1.3483 -0.0839 C.2 1 <0> 0.3410 10 N3 -3.6580 1.7982 -0.1776 N.2 1 <0> -0.5500 11 C8 -4.6893 0.9621 -0.2745 C.2 1 <0> 0.1108 12 C9 -4.4601 -0.3856 -0.2643 C.2 1 <0> -0.2476 13 S1 -2.6787 -0.4198 -0.1169 S.3 1 <0> 0.1331 14 C10 -6.0709 1.4863 -0.3860 C.ar 1 <0> 0.0248 15 C11 -7.1628 0.6180 -0.4886 C.ar 1 <0> -0.1614 16 C12 -8.4320 1.1482 -0.5863 C.ar 1 <0> 0.1002 17 N4 -8.6219 2.4542 -0.5934 N.ar 1 <0> -0.4864 18 C13 -7.6193 3.3077 -0.5034 C.ar 1 <0> 0.0970 19 C14 -6.3184 2.8630 -0.3975 C.ar 1 <0> -0.1438 20 H1 1.1009 -2.4830 1.0251 H 1 <0> 0.0840 21 H2 0.2004 -2.4637 -0.5102 H 1 <0> 0.0806 22 H3 1.9799 -2.5027 -0.5225 H 1 <0> 0.0810 23 H4 3.2726 -0.5200 -0.0175 H 1 <0> 0.1408 24 H5 3.3123 1.9657 -0.0181 H 1 <0> 0.1438 25 H6 1.1528 3.1913 -0.0039 H 1 <0> 0.1408 26 H7 -1.2542 3.0259 0.1010 H 1 <0> 0.4344 27 H8 -5.1618 -1.2041 -0.3275 H 1 <0> 0.1964 28 H9 -7.0143 -0.4517 -0.4880 H 1 <0> 0.1371 29 H10 -9.2816 0.4859 -0.6626 H 1 <0> 0.1590 30 H11 -7.8205 4.3688 -0.5131 H 1 <0> 0.1575 31 H12 -5.5028 3.5671 -0.3242 H 1 <0> 0.1420 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 23 1 9 4 5 ar 10 4 24 1 11 5 6 ar 12 5 25 1 13 6 7 ar 14 6 8 1 15 8 9 1 16 8 26 1 17 9 13 1 18 9 10 2 19 10 11 1 20 11 12 2 21 11 14 1 22 12 13 1 23 12 27 1 24 14 19 ar 25 14 15 ar 26 15 16 ar 27 15 28 1 28 16 17 ar 29 16 29 1 30 17 18 ar 31 18 19 ar 32 18 30 1 33 19 31 1 @MOLECULE ZINC06161580 56 59 0 0 0 SMALL USER_CHARGES 3-(3-phenoxyphenyl)-2-phenylsulfonyl-N-(3-pyridylmethyl)prop-2-enamide @ATOM 1 C1 7.4852 12.4167 -0.5622 C.ar 1 <0> -0.1503 2 C2 8.8159 12.3572 -0.9333 C.ar 1 <0> -0.0835 3 C3 9.4255 11.1332 -1.1295 C.ar 1 <0> -0.1443 4 C4 8.7013 9.9628 -0.9534 C.ar 1 <0> 0.1159 5 C5 7.3647 10.0254 -0.5861 C.ar 1 <0> -0.1929 6 C6 6.7614 11.2518 -0.3861 C.ar 1 <0> -0.0810 7 O1 9.2986 8.7575 -1.1458 O.3 1 <0> -0.2566 8 C7 8.5245 7.6430 -1.0728 C.ar 1 <0> 0.0782 9 C8 8.5851 6.8281 0.0507 C.ar 1 <0> -0.0910 10 C9 7.7999 5.6928 0.1320 C.ar 1 <0> -0.1095 11 C10 6.9508 5.3600 -0.9029 C.ar 1 <0> -0.0508 12 C11 6.8823 6.1730 -2.0385 C.ar 1 <0> -0.0898 13 C12 7.6806 7.3174 -2.1204 C.ar 1 <0> -0.0915 14 C13 5.9780 5.8217 -3.1458 C.2 1 <0> 0.1411 15 C14 4.7824 5.2558 -2.8859 C.2 1 <0> -0.7581 16 C15 4.3021 5.1602 -1.5059 C.2 1 <0> 0.5868 17 O2 4.5539 6.0468 -0.7112 O.2 1 <0> -0.5077 18 N1 3.5812 4.0903 -1.1159 N.am 1 <0> -0.7328 19 C16 3.1929 3.9413 0.2888 C.3 1 <0> 0.1648 20 C17 2.3996 2.6713 0.4588 C.ar 1 <0> -0.1682 21 C18 3.0405 1.4773 0.7534 C.ar 1 <0> -0.0547 22 C19 2.2704 0.3342 0.9013 C.ar 1 <0> -0.1731 23 C20 0.8996 0.4208 0.7461 C.ar 1 <0> 0.1081 24 N2 0.3235 1.5746 0.4715 N.ar 1 <0> -0.4804 25 C21 1.0245 2.6819 0.3234 C.ar 1 <0> 0.1200 26 S1 3.7975 4.6312 -4.2067 S.o2 1 <0> 2.5747 27 O3 2.4663 5.0625 -3.9598 O.2 1 <0> -0.9208 28 O4 4.4879 4.9408 -5.4096 O.2 1 <0> -0.9266 29 C22 3.7919 2.8748 -4.0670 C.ar 1 <0> -0.6657 30 C23 4.8460 2.1378 -4.5736 C.ar 1 <0> -0.0169 31 C24 4.8439 0.7601 -4.4597 C.ar 1 <0> -0.1316 32 C25 3.7830 0.1188 -3.8481 C.ar 1 <0> -0.0570 33 C26 2.7262 0.8554 -3.3465 C.ar 1 <0> -0.1276 34 C27 2.7308 2.2334 -3.4558 C.ar 1 <0> -0.0391 35 H1 7.0104 13.3747 -0.4100 H 1 <0> 0.1261 36 H2 9.3791 13.2685 -1.0703 H 1 <0> 0.1320 37 H3 10.4646 11.0874 -1.4201 H 1 <0> 0.1327 38 H4 6.7976 9.1159 -0.4531 H 1 <0> 0.1299 39 H5 5.7222 11.3010 -0.0962 H 1 <0> 0.1267 40 H6 9.2481 7.0827 0.8644 H 1 <0> 0.1377 41 H7 7.8520 5.0642 1.0087 H 1 <0> 0.1369 42 H8 6.3390 4.4725 -0.8359 H 1 <0> 0.1242 43 H9 7.6359 7.9478 -2.9963 H 1 <0> 0.1398 44 H10 6.2724 6.0173 -4.1663 H 1 <0> 0.1680 45 H11 3.3195 3.4189 -1.7652 H 1 <0> 0.3939 46 H12 2.5833 4.7934 0.5896 H 1 <0> 0.0894 47 H13 4.0872 3.8970 0.9103 H 1 <0> 0.0837 48 H14 4.1141 1.4389 0.8646 H 1 <0> 0.1357 49 H15 2.7360 -0.6130 1.1305 H 1 <0> 0.1387 50 H16 0.2929 -0.4660 0.8557 H 1 <0> 0.1592 51 H17 0.5179 3.6077 0.0940 H 1 <0> 0.1599 52 H18 5.6729 2.6386 -5.0551 H 1 <0> 0.1437 53 H19 5.6694 0.1846 -4.8519 H 1 <0> 0.1387 54 H20 3.7796 -0.9578 -3.7624 H 1 <0> 0.1358 55 H21 1.8972 0.3543 -2.8690 H 1 <0> 0.1352 56 H22 1.9052 2.8089 -3.0640 H 1 <0> 0.1439 @BOND 1 1 6 ar 2 1 2 ar 3 1 35 1 4 2 3 ar 5 2 36 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 38 1 12 6 39 1 13 7 8 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 40 1 18 10 11 ar 19 10 41 1 20 11 12 ar 21 11 42 1 22 12 13 ar 23 12 14 1 24 13 43 1 25 14 15 2 26 14 44 1 27 15 16 1 28 15 26 1 29 16 17 2 30 16 18 am 31 18 19 1 32 18 45 1 33 19 20 1 34 19 46 1 35 19 47 1 36 20 25 ar 37 20 21 ar 38 21 22 ar 39 21 48 1 40 22 23 ar 41 22 49 1 42 23 24 ar 43 23 50 1 44 24 25 ar 45 25 51 1 46 26 27 2 47 26 28 2 48 26 29 1 49 29 34 ar 50 29 30 ar 51 30 31 ar 52 30 52 1 53 31 32 ar 54 31 53 1 55 32 33 ar 56 32 54 1 57 33 34 ar 58 33 55 1 59 34 56 1 @MOLECULE ZINC00617766 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0710 -0.4533 -0.7675 C.ar 1 <0> -0.1048 2 C2 2.2559 0.2568 -0.7811 C.ar 1 <0> -0.0756 3 C3 2.3782 1.4156 -0.0354 C.ar 1 <0> -0.0489 4 C4 1.3133 1.8666 0.7270 C.ar 1 <0> -0.0099 5 C5 0.1262 1.1593 0.7441 C.ar 1 <0> -0.1308 6 C6 0.0017 -0.0035 -0.0046 C.ar 1 <0> 0.1857 7 N1 -1.2000 -0.7215 0.0101 N.am 1 <0> -0.6843 8 C7 -1.1839 -2.0648 -0.0990 C.2 1 <0> 0.7051 9 O1 -0.1242 -2.6609 -0.1129 O.2 1 <0> -0.5652 10 N2 -2.3423 -2.7473 -0.1927 N.am 1 <0> -0.7393 11 C8 -2.3247 -4.2074 -0.3113 C.3 1 <0> 0.1427 12 C9 -3.7602 -4.7291 -0.4010 C.3 1 <0> -0.0938 13 C10 -3.7421 -6.2310 -0.5229 C.ar 1 <0> -0.0404 14 C11 -3.6889 -6.8415 -1.7667 C.ar 1 <0> -0.1675 15 C12 -3.6738 -8.2215 -1.8394 C.ar 1 <0> 0.1020 16 N3 -3.7098 -8.9552 -0.7442 N.ar 1 <0> -0.4856 17 C13 -3.7607 -8.4089 0.4549 C.ar 1 <0> 0.1022 18 C14 -3.7725 -7.0352 0.6061 C.ar 1 <0> -0.1674 19 Cl1 1.4703 3.3209 1.6620 Cl 1 <0> -0.0420 20 Cl2 3.8686 2.3055 -0.0549 Cl 1 <0> -0.0467 21 H1 0.9750 -1.3554 -1.3534 H 1 <0> 0.1515 22 H2 3.0878 -0.0932 -1.3742 H 1 <0> 0.1478 23 H3 -0.7040 1.5108 1.3388 H 1 <0> 0.1458 24 H4 -2.0443 -0.2523 0.0988 H 1 <0> 0.4113 25 H5 -3.1876 -2.2717 -0.1816 H 1 <0> 0.4005 26 H6 -1.7777 -4.4923 -1.2100 H 1 <0> 0.0739 27 H7 -1.8359 -4.6371 0.5631 H 1 <0> 0.0736 28 H8 -4.3071 -4.4441 0.4978 H 1 <0> 0.0864 29 H9 -4.2490 -4.2994 -1.2753 H 1 <0> 0.0866 30 H10 -3.6599 -6.2461 -2.6673 H 1 <0> 0.1361 31 H11 -3.6324 -8.7047 -2.8044 H 1 <0> 0.1576 32 H12 -3.7894 -9.0424 1.3292 H 1 <0> 0.1576 33 H13 -3.8092 -6.5938 1.5911 H 1 <0> 0.1360 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 am 14 7 24 1 15 8 9 2 16 8 10 am 17 10 11 1 18 10 25 1 19 11 12 1 20 11 26 1 21 11 27 1 22 12 13 1 23 12 28 1 24 12 29 1 25 13 18 ar 26 13 14 ar 27 14 15 ar 28 14 30 1 29 15 16 ar 30 15 31 1 31 16 17 ar 32 17 18 ar 33 17 32 1 34 18 33 1 @MOLECULE ZINC00644733 33 34 0 0 0 SMALL USER_CHARGES 4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-(3-pyridyl)butan-1-one @ATOM 1 C1 1.8053 -5.3014 2.3662 C.ar 1 <0> -0.1738 2 C2 2.3043 -4.1476 1.7805 C.ar 1 <0> -0.0515 3 C3 1.9184 -3.8460 0.4837 C.ar 1 <0> -0.1485 4 C4 1.0511 -4.6964 -0.1760 C.ar 1 <0> 0.1149 5 N1 0.6001 -5.7878 0.4106 N.ar 1 <0> -0.4750 6 C5 0.9461 -6.1063 1.6428 C.ar 1 <0> 0.1061 7 C6 2.4330 -2.6033 -0.1961 C.3 1 <0> -0.1108 8 H1 2.9984 -2.0830 0.4440 H 1 <0> 0.1130 9 C7 3.2720 -2.9981 -1.4131 C.3 1 <0> 0.1267 10 H2 3.5417 -2.1033 -1.9741 H 1 <0> 0.1489 11 C8 4.5434 -3.7102 -0.9468 C.3 1 <0> 0.0935 12 Cl1 4.0973 -5.1903 -0.0188 Cl 1 <0> -0.0697 13 Cl2 5.5321 -4.1753 -2.3810 Cl 1 <0> -0.0637 14 Cl3 5.4990 -2.6042 0.1088 Cl 1 <0> -0.0787 15 O1 2.5146 -3.8746 -2.2498 O.3 1 <0> -0.5201 16 C9 1.2693 -1.7559 -0.6417 C.2 1 <0> 0.4048 17 O2 0.1917 -2.2697 -0.8553 O.2 1 <0> -0.3928 18 C10 1.4402 -0.3065 -0.8174 C.ar 1 <0> -0.1593 19 C11 2.6821 0.2902 -0.5714 C.ar 1 <0> -0.0551 20 C12 2.8348 1.6490 -0.7378 C.ar 1 <0> -0.1153 21 C13 1.7625 2.4263 -1.1478 C.ar 1 <0> 0.0074 22 C14 0.5303 1.8445 -1.3934 C.ar 1 <0> -0.1143 23 C15 0.3613 0.4843 -1.2313 C.ar 1 <0> 0.0277 24 Cl4 -1.1840 -0.2441 -1.5401 Cl 1 <0> -0.0133 25 Cl5 1.9659 4.1378 -1.3549 Cl 1 <0> -0.0408 26 H3 2.0844 -5.5672 3.3750 H 1 <0> 0.1385 27 H4 2.9778 -3.4997 2.3218 H 1 <0> 0.1359 28 H5 0.7424 -4.4664 -1.1851 H 1 <0> 0.1702 29 H6 0.5532 -7.0066 2.0917 H 1 <0> 0.1577 30 H7 2.3561 -4.7471 -1.8640 H 1 <0> 0.3866 31 H8 3.5188 -0.3134 -0.2523 H 1 <0> 0.1458 32 H9 3.7928 2.1102 -0.5485 H 1 <0> 0.1509 33 H10 -0.2993 2.4557 -1.7169 H 1 <0> 0.1540 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 28 1 10 5 6 ar 11 6 29 1 12 7 8 1 13 7 9 1 14 7 16 1 15 9 10 1 16 9 11 1 17 9 15 1 18 11 12 1 19 11 13 1 20 11 14 1 21 15 30 1 22 16 17 2 23 16 18 1 24 18 23 ar 25 18 19 ar 26 19 20 ar 27 19 31 1 28 20 21 ar 29 20 32 1 30 21 22 ar 31 21 25 1 32 22 23 ar 33 22 33 1 34 23 24 1 @MOLECULE ZINC00644735 33 34 0 0 0 SMALL USER_CHARGES 4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-(3-pyridyl)butan-1-one @ATOM 1 C1 3.7102 1.2676 -2.6540 C.ar 1 <0> -0.1724 2 C2 2.7490 1.9701 -1.9429 C.ar 1 <0> -0.0539 3 C3 2.2558 1.4134 -0.7730 C.ar 1 <0> -0.1453 4 C4 2.7265 0.1800 -0.3633 C.ar 1 <0> 0.1377 5 N1 3.6374 -0.4622 -1.0679 N.ar 1 <0> -0.4771 6 C5 4.1328 0.0394 -2.1824 C.ar 1 <0> 0.1066 7 C6 1.2150 2.1409 0.0386 C.3 1 <0> -0.1120 8 H1 0.9948 3.0101 -0.4040 H 1 <0> 0.1079 9 C7 1.7585 2.4074 1.4437 C.3 1 <0> 0.1255 10 H2 2.1127 1.4732 1.8795 H 1 <0> 0.1506 11 C8 2.9170 3.4035 1.3620 C.3 1 <0> 0.0975 12 Cl1 2.3768 4.8827 0.4839 Cl 1 <0> -0.0914 13 Cl2 3.4429 3.8516 3.0273 Cl 1 <0> -0.0621 14 Cl3 4.2962 2.6501 0.4784 Cl 1 <0> -0.0623 15 O1 0.7199 2.9507 2.2611 O.3 1 <0> -0.5156 16 C9 -0.0292 1.2959 0.1332 C.2 1 <0> 0.4080 17 O2 0.0495 0.0888 0.0468 O.2 1 <0> -0.3994 18 C10 -1.3390 1.9352 0.3241 C.ar 1 <0> -0.1462 19 C11 -1.4506 3.3302 0.3035 C.ar 1 <0> -0.0587 20 C12 -2.6821 3.9221 0.4778 C.ar 1 <0> -0.1136 21 C13 -3.8085 3.1407 0.6839 C.ar 1 <0> 0.0065 22 C14 -3.7067 1.7601 0.7115 C.ar 1 <0> -0.1120 23 C15 -2.4807 1.1518 0.5332 C.ar 1 <0> 0.0271 24 Cl4 -2.3543 -0.5792 0.5686 Cl 1 <0> -0.0148 25 Cl5 -5.3547 3.8972 0.9092 Cl 1 <0> -0.0411 26 H3 4.1197 1.6731 -3.5674 H 1 <0> 0.1382 27 H4 2.3965 2.9302 -2.2897 H 1 <0> 0.1343 28 H5 2.3440 -0.2626 0.5446 H 1 <0> 0.1554 29 H6 4.8778 -0.5160 -2.7328 H 1 <0> 0.1571 30 H7 0.3566 3.7846 1.9328 H 1 <0> 0.3800 31 H8 -0.5737 3.9409 0.1472 H 1 <0> 0.1410 32 H9 -2.7696 4.9984 0.4583 H 1 <0> 0.1508 33 H10 -4.5885 1.1579 0.8733 H 1 <0> 0.1537 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 28 1 10 5 6 ar 11 6 29 1 12 7 8 1 13 7 9 1 14 7 16 1 15 9 10 1 16 9 11 1 17 9 15 1 18 11 12 1 19 11 13 1 20 11 14 1 21 15 30 1 22 16 17 2 23 16 18 1 24 18 23 ar 25 18 19 ar 26 19 20 ar 27 19 31 1 28 20 21 ar 29 20 32 1 30 21 22 ar 31 21 25 1 32 22 23 ar 33 22 33 1 34 23 24 1 @MOLECULE ZINC00644736 33 34 0 0 0 SMALL USER_CHARGES 4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-(3-pyridyl)butan-1-one @ATOM 1 C1 -0.0167 1.3825 0.0096 C.ar 1 <0> -0.1726 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0573 3 C3 1.2301 -0.6472 -0.0132 C.ar 1 <0> -0.1403 4 C4 2.3867 0.1096 -0.0201 C.ar 1 <0> 0.1376 5 N1 2.3308 1.4270 -0.0125 N.ar 1 <0> -0.4772 6 C5 1.1806 2.0722 0.0019 C.ar 1 <0> 0.1031 7 C6 1.3030 -2.1524 -0.0224 C.3 1 <0> -0.1104 8 H1 0.3775 -2.5310 -0.0159 H 1 <0> 0.1079 9 C7 2.0364 -2.6197 -1.2813 C.3 1 <0> 0.1255 10 H2 3.0452 -2.2070 -1.2884 H 1 <0> 0.1506 11 C8 1.2796 -2.1381 -2.5208 C.3 1 <0> 0.0975 12 Cl1 1.1923 -0.3373 -2.5097 Cl 1 <0> -0.0591 13 Cl2 2.1438 -2.6888 -4.0042 Cl 1 <0> -0.0642 14 Cl3 -0.3891 -2.8208 -2.5090 Cl 1 <0> -0.0899 15 O1 2.1056 -4.0470 -1.2901 O.3 1 <0> -0.5161 16 C9 2.0484 -2.6267 1.1984 C.2 1 <0> 0.4067 17 O2 2.8478 -1.8952 1.7431 O.2 1 <0> -0.3995 18 C10 1.8066 -3.9760 1.7290 C.ar 1 <0> -0.1483 19 C11 0.8807 -4.8211 1.1067 C.ar 1 <0> -0.0493 20 C12 0.6632 -6.0862 1.6063 C.ar 1 <0> -0.1155 21 C13 1.3503 -6.5200 2.7296 C.ar 1 <0> 0.0076 22 C14 2.2643 -5.6889 3.3549 C.ar 1 <0> -0.1136 23 C15 2.4973 -4.4204 2.8632 C.ar 1 <0> 0.0267 24 Cl4 3.6426 -3.3789 3.6488 Cl 1 <0> -0.0150 25 Cl5 1.0629 -8.1135 3.3557 Cl 1 <0> -0.0414 26 H3 -0.9554 1.9166 0.0170 H 1 <0> 0.1378 27 H4 -0.9181 -0.5695 0.0081 H 1 <0> 0.1345 28 H5 3.3473 -0.3837 -0.0323 H 1 <0> 0.1547 29 H6 1.1745 3.1522 0.0074 H 1 <0> 0.1565 30 H7 1.2423 -4.4827 -1.2845 H 1 <0> 0.3796 31 H8 0.3411 -4.4836 0.2342 H 1 <0> 0.1391 32 H9 -0.0478 -6.7406 1.1240 H 1 <0> 0.1507 33 H10 2.7958 -6.0337 4.2295 H 1 <0> 0.1535 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 28 1 10 5 6 ar 11 6 29 1 12 7 8 1 13 7 9 1 14 7 16 1 15 9 10 1 16 9 11 1 17 9 15 1 18 11 12 1 19 11 13 1 20 11 14 1 21 15 30 1 22 16 17 2 23 16 18 1 24 18 23 ar 25 18 19 ar 26 19 20 ar 27 19 31 1 28 20 21 ar 29 20 32 1 30 21 22 ar 31 21 25 1 32 22 23 ar 33 22 33 1 34 23 24 1 @MOLECULE ZINC00644737 33 34 0 0 0 SMALL USER_CHARGES 4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-(3-pyridyl)butan-1-one @ATOM 1 C1 2.5083 -3.6815 -1.8523 C.ar 1 <0> -0.1680 2 C2 2.2518 -2.3412 -1.6055 C.ar 1 <0> -0.0593 3 C3 0.9322 -1.9179 -1.5689 C.ar 1 <0> -0.1307 4 C4 -0.0763 -2.8370 -1.7897 C.ar 1 <0> 0.1239 5 N1 0.2051 -4.1031 -2.0269 N.ar 1 <0> -0.4761 6 C5 1.4481 -4.5422 -2.0637 C.ar 1 <0> 0.1082 7 C6 0.6017 -0.4728 -1.2980 C.3 1 <0> -0.1122 8 H1 1.4477 0.0430 -1.1630 H 1 <0> 0.1058 9 C7 -0.2620 -0.3745 -0.0389 C.3 1 <0> 0.1272 10 H2 -1.2447 -0.8018 -0.2382 H 1 <0> 0.1544 11 C8 -0.4160 1.0944 0.3605 C.3 1 <0> 0.0887 12 Cl1 1.2135 1.8539 0.4978 Cl 1 <0> -0.0928 13 Cl2 -1.3790 1.9605 -0.8938 Cl 1 <0> -0.0622 14 Cl3 -1.2639 1.1998 1.9482 Cl 1 <0> -0.0613 15 O1 0.3636 -1.0944 1.0252 O.3 1 <0> -0.5114 16 C9 -0.1530 0.0983 -2.4707 C.2 1 <0> 0.3983 17 O2 -1.3518 -0.0632 -2.5571 O.2 1 <0> -0.4012 18 C10 0.5639 0.8512 -3.5100 C.ar 1 <0> -0.1534 19 C11 1.9324 1.1104 -3.3731 C.ar 1 <0> -0.0499 20 C12 2.5987 1.8123 -4.3532 C.ar 1 <0> -0.1165 21 C13 1.9156 2.2714 -5.4688 C.ar 1 <0> 0.0076 22 C14 0.5606 2.0242 -5.6102 C.ar 1 <0> -0.1158 23 C15 -0.1201 1.3177 -4.6393 C.ar 1 <0> 0.0274 24 Cl4 -1.8188 1.0079 -4.8179 Cl 1 <0> -0.0148 25 Cl5 2.7634 3.1614 -6.6948 Cl 1 <0> -0.0418 26 H3 3.5241 -4.0471 -1.8838 H 1 <0> 0.1411 27 H4 3.0606 -1.6447 -1.4411 H 1 <0> 0.1366 28 H5 -1.1068 -2.5143 -1.7673 H 1 <0> 0.1576 29 H6 1.6397 -5.5866 -2.2610 H 1 <0> 0.1602 30 H7 1.2439 -0.7679 1.2568 H 1 <0> 0.3818 31 H8 2.4657 0.7573 -2.5028 H 1 <0> 0.1455 32 H9 3.6556 2.0096 -4.2502 H 1 <0> 0.1498 33 H10 0.0350 2.3853 -6.4818 H 1 <0> 0.1532 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 28 1 10 5 6 ar 11 6 29 1 12 7 8 1 13 7 9 1 14 7 16 1 15 9 10 1 16 9 11 1 17 9 15 1 18 11 12 1 19 11 13 1 20 11 14 1 21 15 30 1 22 16 17 2 23 16 18 1 24 18 23 ar 25 18 19 ar 26 19 20 ar 27 19 31 1 28 20 21 ar 29 20 32 1 30 21 22 ar 31 21 25 1 32 22 23 ar 33 22 33 1 34 23 24 1 @MOLECULE ZINC00661130 42 45 0 0 0 SMALL USER_CHARGES 9-amino-N-(3-chloro-4-methyl-phenyl)-4-(4-pyridyl)-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide @ATOM 1 C1 7.3868 10.3328 0.4260 C.3 1 <0> -0.1193 2 C2 6.4099 9.1908 0.3131 C.ar 1 <0> -0.0900 3 C3 5.1680 9.2831 0.9144 C.ar 1 <0> -0.0891 4 C4 4.2684 8.2407 0.8084 C.ar 1 <0> -0.1353 5 C5 4.6159 7.0933 0.1064 C.ar 1 <0> 0.1536 6 C6 5.8633 7.0028 -0.4966 C.ar 1 <0> -0.1084 7 C7 6.7575 8.0519 -0.3919 C.ar 1 <0> -0.0200 8 Cl1 8.3178 7.9402 -1.1447 Cl 1 <0> -0.0621 9 N1 3.7090 6.0341 0.0025 N.am 1 <0> -0.6681 10 C8 4.1561 4.7627 -0.0073 C.2 1 <0> 0.6237 11 O1 5.3531 4.5381 -0.0105 O.2 1 <0> -0.5339 12 C9 3.2334 3.6871 -0.0138 C.2 1 <0> -0.3527 13 C10 3.4982 2.3348 -0.0239 C.2 1 <0> 0.3120 14 C11 2.3750 1.4112 -0.0282 C.ar 1 <0> -0.1871 15 C12 2.3968 -0.0070 -0.0379 C.ar 1 <0> -0.0040 16 C13 1.2182 -0.6906 -0.0400 C.ar 1 <0> -0.1711 17 C14 0.0011 -0.0034 -0.0328 C.ar 1 <0> 0.2236 18 N2 -0.0167 1.3233 -0.0242 N.ar 1 <0> -0.4412 19 C15 1.0978 2.0196 -0.0218 C.ar 1 <0> 0.1387 20 S1 1.4530 3.7594 -0.0097 S.3 1 <0> 0.1215 21 C16 -1.2746 -0.7596 -0.0352 C.ar 1 <0> -0.0146 22 C17 -1.2808 -2.1575 -0.0501 C.ar 1 <0> -0.1478 23 C18 -2.4907 -2.8216 -0.0476 C.ar 1 <0> 0.0999 24 N3 -3.6289 -2.1551 -0.0410 N.ar 1 <0> -0.4740 25 C19 -3.6673 -0.8367 -0.0316 C.ar 1 <0> 0.0989 26 C20 -2.5040 -0.0941 -0.0285 C.ar 1 <0> -0.1276 27 N4 4.8047 1.8658 -0.0293 N.pl3 1 <0> -0.8200 28 H1 7.2377 11.0220 -0.4051 H 1 <0> 0.0757 29 H2 7.2244 10.8580 1.3672 H 1 <0> 0.0713 30 H3 8.4048 9.9442 0.3978 H 1 <0> 0.0733 31 H4 4.8997 10.1733 1.4639 H 1 <0> 0.1374 32 H5 3.2970 8.3158 1.2744 H 1 <0> 0.1336 33 H6 6.1346 6.1141 -1.0471 H 1 <0> 0.1511 34 H7 2.7581 6.2143 -0.0625 H 1 <0> 0.4125 35 H8 3.3367 -0.5388 -0.0432 H 1 <0> 0.1440 36 H9 1.2244 -1.7705 -0.0477 H 1 <0> 0.1517 37 H10 -0.3526 -2.7095 -0.0598 H 1 <0> 0.1420 38 H11 -2.5056 -3.9015 -0.0553 H 1 <0> 0.1631 39 H12 -4.6219 -0.3316 -0.0265 H 1 <0> 0.1631 40 H13 -2.5429 0.9852 -0.0208 H 1 <0> 0.1490 41 H14 4.9773 0.9113 -0.0361 H 1 <0> 0.4010 42 H15 5.5450 2.4926 -0.0264 H 1 <0> 0.4254 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 31 1 9 4 5 ar 10 4 32 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 33 1 15 7 8 1 16 9 10 am 17 9 34 1 18 10 11 2 19 10 12 1 20 12 20 1 21 12 13 2 22 13 14 1 23 13 27 1 24 14 19 ar 25 14 15 ar 26 15 16 ar 27 15 35 1 28 16 17 ar 29 16 36 1 30 17 18 ar 31 17 21 1 32 18 19 ar 33 19 20 1 34 21 26 ar 35 21 22 ar 36 22 23 ar 37 22 37 1 38 23 24 ar 39 23 38 1 40 24 25 ar 41 25 26 ar 42 25 39 1 43 26 40 1 44 27 41 1 45 27 42 1 @MOLECULE ZINC06720798 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1269 0.3820 -1.5641 C.ar 1 <0> -0.1184 2 C2 0.4795 1.1626 -0.5978 C.ar 1 <0> -0.1230 3 C3 1.7215 0.8100 -0.1036 C.ar 1 <0> -0.1121 4 C4 2.3568 -0.3233 -0.5755 C.ar 1 <0> -0.1051 5 C5 1.7500 -1.1044 -1.5412 C.ar 1 <0> -0.0932 6 C6 0.5087 -0.7511 -2.0364 C.ar 1 <0> -0.1239 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.3092 8 C8 3.5899 -1.9722 0.7724 C.ar 1 <0> -0.1053 9 C9 3.2952 -3.1685 0.1457 C.ar 1 <0> -0.0933 10 C10 3.1840 -4.3289 0.8886 C.ar 1 <0> -0.1239 11 C11 3.3679 -4.2930 2.2582 C.ar 1 <0> -0.1184 12 C12 3.6635 -3.0968 2.8848 C.ar 1 <0> -0.1230 13 C13 3.7789 -1.9372 2.1413 C.ar 1 <0> -0.1121 14 C14 4.6615 -0.9344 -1.1849 C.2 1 <0> 0.0142 15 C15 5.8090 -0.2653 -1.4064 C.2 1 <0> -0.0190 16 N1 6.3571 -0.7861 -2.5475 N.pl3 1 <0> -0.5703 17 H1 7.1882 -0.5101 -2.9647 H 1 <0> 0.4226 18 C16 5.5249 -1.7560 -2.9838 C.2 1 <0> 0.1882 19 N2 4.5155 -1.8424 -2.1612 N.2 1 <0> -0.4816 20 O1 4.2093 0.3440 0.7925 O.3 1 <0> -0.5464 21 H2 -1.0992 0.6550 -1.9469 H 1 <0> 0.1206 22 H3 -0.0169 2.0481 -0.2291 H 1 <0> 0.1221 23 H4 2.1955 1.4203 0.6508 H 1 <0> 0.1230 24 H5 2.2467 -1.9895 -1.9104 H 1 <0> 0.1412 25 H6 0.0348 -1.3611 -2.7912 H 1 <0> 0.1220 26 H7 3.1516 -3.1966 -0.9243 H 1 <0> 0.1413 27 H8 2.9531 -5.2635 0.3991 H 1 <0> 0.1220 28 H9 3.2803 -5.1995 2.8388 H 1 <0> 0.1206 29 H10 3.8068 -3.0687 3.9549 H 1 <0> 0.1221 30 H11 4.0135 -1.0033 2.6304 H 1 <0> 0.1230 31 H12 6.2180 0.5296 -0.8004 H 1 <0> 0.1814 32 H13 5.6723 -2.3624 -3.8652 H 1 <0> 0.2106 33 H14 3.6467 0.5449 1.5529 H 1 <0> 0.3848 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 24 1 12 6 25 1 13 7 8 1 14 7 14 1 15 7 20 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 9 26 1 20 10 11 ar 21 10 27 1 22 11 12 ar 23 11 28 1 24 12 13 ar 25 12 29 1 26 13 30 1 27 14 19 1 28 14 15 2 29 15 16 1 30 15 31 1 31 16 17 1 32 16 18 1 33 18 19 2 34 18 32 1 35 20 33 1 @MOLECULE ZINC06720798 34 36 0 0 0 SMALL USER_CHARGES 3H-imidazol-4-yl-diphenyl-methanol @ATOM 1 C1 -5.9719 1.1281 2.5820 C.ar 1 <0> -0.0986 2 C2 -6.0119 0.5311 1.3358 C.ar 1 <0> -0.1134 3 C3 -4.9075 0.5877 0.5065 C.ar 1 <0> -0.1142 4 C4 -3.7629 1.2413 0.9232 C.ar 1 <0> -0.1363 5 C5 -3.7210 1.8338 2.1715 C.ar 1 <0> -0.0956 6 C6 -4.8273 1.7817 2.9987 C.ar 1 <0> -0.1118 7 C7 -2.5587 1.3026 0.0193 C.3 1 <0> 0.3002 8 C8 -2.3076 -0.0589 -0.5759 C.ar 1 <0> -0.1287 9 C9 -3.0650 -0.4956 -1.6467 C.ar 1 <0> -0.1151 10 C10 -2.8314 -1.7425 -2.1958 C.ar 1 <0> -0.1109 11 C11 -1.8474 -2.5570 -1.6674 C.ar 1 <0> -0.1017 12 C12 -1.0935 -2.1225 -0.5933 C.ar 1 <0> -0.1063 13 C13 -1.3236 -0.8735 -0.0475 C.ar 1 <0> -0.0988 14 C14 -2.8104 2.2954 -1.0861 C.2 1 <0> 0.0839 15 C15 -4.0033 2.6107 -1.6257 C.2 1 <0> 0.0088 16 C16 -2.5217 3.7976 -2.6517 C.cat 1 <0> 0.3056 17 N1 -1.8709 3.0524 -1.7326 N.pl3 1 <0> -0.4986 18 H1 -0.8864 3.0534 -1.5571 H 1 <0> 0.4774 19 O1 -1.4163 1.7103 0.7747 O.3 1 <0> -0.5478 20 H2 -6.8346 1.0836 3.2301 H 1 <0> 0.1316 21 H3 -6.9060 0.0201 1.0104 H 1 <0> 0.1318 22 H4 -4.9387 0.1209 -0.4670 H 1 <0> 0.1282 23 H5 -2.8253 2.3406 2.4989 H 1 <0> 0.1332 24 H6 -4.7959 2.2478 3.9725 H 1 <0> 0.1322 25 H7 -3.8367 0.1390 -2.0567 H 1 <0> 0.1181 26 H8 -3.4206 -2.0821 -3.0347 H 1 <0> 0.1307 27 H9 -1.6678 -3.5330 -2.0935 H 1 <0> 0.1322 28 H10 -0.3250 -2.7590 -0.1802 H 1 <0> 0.1335 29 H11 -0.7348 -0.5341 0.7919 H 1 <0> 0.1275 30 H12 -4.9584 2.1939 -1.3418 H 1 <0> 0.2221 31 H13 -2.0629 4.4997 -3.3322 H 1 <0> 0.2684 32 H14 -1.1950 1.1161 1.5048 H 1 <0> 0.4063 33 N2 -3.7957 3.5276 -2.5813 N.pl3 1 <0> -0.4793 34 H15 -4.5256 3.9511 -3.1663 H 1 <0> 0.4852 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 1 14 7 14 1 15 7 19 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 9 25 1 20 10 11 ar 21 10 26 1 22 11 12 ar 23 11 27 1 24 12 13 ar 25 12 28 1 26 13 29 1 27 14 17 1 28 14 15 2 29 15 30 1 30 15 33 1 31 16 17 1 32 16 31 1 33 16 33 2 34 17 18 1 35 19 32 1 36 33 34 1 @MOLECULE ZINC06803480 24 25 0 0 0 SMALL USER_CHARGES methyl 5-(4-pyridyl)thiophene-2-carboxylate @ATOM 1 C1 -5.9257 9.1237 0.0963 C.3 1 <0> 0.0350 2 O1 -4.9714 8.0602 0.0839 O.3 1 <0> -0.3478 3 C2 -5.4569 6.8016 0.0829 C.2 1 <0> 0.5514 4 O2 -6.6585 6.6133 0.0923 O.2 1 <0> -0.4886 5 C3 -4.5373 5.6621 0.0705 C.2 1 <0> -0.2216 6 C4 -4.8298 4.3052 0.0671 C.2 1 <0> -0.0586 7 C5 -3.7964 3.4117 0.0488 C.2 1 <0> -0.1546 8 C6 -2.4975 3.8943 0.0449 C.2 1 <0> -0.0990 9 S1 -2.7521 5.6613 0.0549 S.3 1 <0> 0.1743 10 C7 -1.2270 3.1397 0.0297 C.ar 1 <0> 0.0296 11 C8 -1.2216 1.7396 0.0173 C.ar 1 <0> -0.1483 12 C9 -0.0126 1.0758 0.0080 C.ar 1 <0> 0.1078 13 N1 1.1263 1.7420 0.0007 N.ar 1 <0> -0.4794 14 C10 1.1664 3.0608 0.0069 C.ar 1 <0> 0.1091 15 C11 0.0051 3.8048 0.0215 C.ar 1 <0> -0.1589 16 H1 -6.5583 9.0546 -0.7887 H 1 <0> 0.0649 17 H2 -6.5433 9.0473 0.9912 H 1 <0> 0.0649 18 H3 -5.4036 10.0805 0.0958 H 1 <0> 0.1079 19 H4 -5.8540 3.9625 0.0749 H 1 <0> 0.1534 20 H5 -3.9882 2.3489 0.0405 H 1 <0> 0.1502 21 H6 -2.1500 1.1878 0.0191 H 1 <0> 0.1420 22 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.1639 23 H8 2.1216 3.5646 0.0002 H 1 <0> 0.1637 24 H9 0.0455 4.8841 0.0270 H 1 <0> 0.1384 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 9 1 9 5 6 2 10 6 7 1 11 6 19 1 12 7 8 2 13 7 20 1 14 8 9 1 15 8 10 1 16 10 15 ar 17 10 11 ar 18 11 12 ar 19 11 21 1 20 12 13 ar 21 12 22 1 22 13 14 ar 23 14 15 ar 24 14 23 1 25 15 24 1 @MOLECULE ZINC06805467 47 51 0 0 0 SMALL USER_CHARGES N-[(4-methoxyphenyl)methyl]-(4-pyridyl)BLAHamine @ATOM 1 C1 0.2284 -6.9164 1.2361 C.3 1 <0> 0.0252 2 O1 0.3261 -6.2701 -0.0347 O.3 1 <0> -0.3153 3 C2 0.5568 -4.9309 -0.0297 C.ar 1 <0> 0.1419 4 C3 0.6630 -4.2396 -1.2279 C.ar 1 <0> -0.1542 5 C4 0.8970 -2.8782 -1.2201 C.ar 1 <0> -0.0547 6 C5 1.0253 -2.2044 -0.0196 C.ar 1 <0> -0.1585 7 C6 0.9255 -2.8920 1.1758 C.ar 1 <0> -0.0537 8 C7 0.6859 -4.2525 1.1735 C.ar 1 <0> -0.2114 9 C8 1.2806 -0.7192 -0.0140 C.3 1 <0> 0.1843 10 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.6893 11 C9 -0.0166 1.3705 0.0096 C.2 1 <0> 0.6474 12 N2 1.1228 2.0120 0.0021 N.2 1 <0> -0.5502 13 C10 1.1850 3.3656 0.0088 C.ar 1 <0> 0.1854 14 C11 2.4097 4.0387 0.0003 C.ar 1 <0> -0.1153 15 C12 2.4330 5.4146 0.0061 C.ar 1 <0> -0.0659 16 C13 1.2524 6.1458 0.0213 C.ar 1 <0> -0.1417 17 C14 0.0325 5.5058 0.0304 C.ar 1 <0> -0.0413 18 C15 -0.0142 4.1136 0.0243 C.ar 1 <0> -0.1224 19 C16 -1.2840 3.3775 0.0329 C.2 1 <0> 0.3593 20 N3 -1.2265 2.0090 0.0189 N.pl3 1 <0> -0.3681 21 N4 -2.5552 1.5641 0.0362 N.2 1 <0> -0.2974 22 C17 -3.3210 2.6362 0.0491 C.2 1 <0> 0.2994 23 N5 -2.5505 3.7293 0.0471 N.2 1 <0> -0.5098 24 C18 -4.8051 2.6314 0.0628 C.ar 1 <0> 0.0234 25 C19 -5.5265 3.8281 0.0809 C.ar 1 <0> -0.1253 26 C20 -6.9056 3.7785 0.0885 C.ar 1 <0> 0.1002 27 N6 -7.5414 2.6227 0.0890 N.ar 1 <0> -0.4719 28 C21 -6.8983 1.4710 0.0771 C.ar 1 <0> 0.1005 29 C22 -5.5190 1.4301 0.0637 C.ar 1 <0> -0.1348 30 H1 0.0437 -7.9805 1.0893 H 1 <0> 0.1033 31 H2 1.1606 -6.7817 1.7848 H 1 <0> 0.0578 32 H3 -0.5935 -6.4798 1.8035 H 1 <0> 0.0574 33 H4 0.5632 -4.7655 -2.1659 H 1 <0> 0.1349 34 H5 0.9794 -2.3396 -2.1526 H 1 <0> 0.1326 35 H6 1.0308 -2.3643 2.1122 H 1 <0> 0.1279 36 H7 0.6036 -4.7884 2.1076 H 1 <0> 0.1318 37 H8 1.8400 -0.4434 -0.9079 H 1 <0> 0.0858 38 H9 1.8570 -0.4529 0.8719 H 1 <0> 0.0850 39 H10 -0.8313 -0.5005 0.0073 H 1 <0> 0.4200 40 H11 3.3345 3.4810 -0.0112 H 1 <0> 0.1421 41 H12 3.3809 5.9321 -0.0009 H 1 <0> 0.1366 42 H13 1.2909 7.2251 0.0264 H 1 <0> 0.1354 43 H14 -0.8821 6.0799 0.0419 H 1 <0> 0.1394 44 H15 -5.0123 4.7779 0.0853 H 1 <0> 0.1499 45 H16 -7.4718 4.6981 0.0984 H 1 <0> 0.1657 46 H17 -7.4587 0.5478 0.0784 H 1 <0> 0.1645 47 H18 -4.9989 0.4836 0.0538 H 1 <0> 0.1440 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 33 1 10 5 6 ar 11 5 34 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 35 1 16 8 36 1 17 9 10 1 18 9 37 1 19 9 38 1 20 10 11 1 21 10 39 1 22 11 20 1 23 11 12 2 24 12 13 1 25 13 18 ar 26 13 14 ar 27 14 15 ar 28 14 40 1 29 15 16 ar 30 15 41 1 31 16 17 ar 32 16 42 1 33 17 18 ar 34 17 43 1 35 18 19 1 36 19 23 2 37 19 20 1 38 20 21 1 39 21 22 2 40 22 23 1 41 22 24 1 42 24 29 ar 43 24 25 ar 44 25 26 ar 45 25 44 1 46 26 27 ar 47 26 45 1 48 27 28 ar 49 28 29 ar 50 28 46 1 51 29 47 1 @MOLECULE ZINC06810755 39 42 0 0 0 SMALL USER_CHARGES 4-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine @ATOM 1 C1 -2.4840 -0.4897 0.3680 C.3 1 <0> 0.0597 2 N1 -1.0802 -0.8536 0.1600 N.pl3 1 <0> -0.4529 3 C2 -0.5665 -2.1181 -0.0166 C.2 1 <0> 0.2220 4 N2 0.7320 -1.9898 -0.1627 N.2 1 <0> -0.2508 5 N3 1.0601 -0.7491 -0.0952 N.2 1 <0> -0.2810 6 C3 -0.0101 -0.0090 0.0983 C.2 1 <0> 0.1556 7 S1 -0.0529 1.7454 0.2560 S.3 1 <0> 0.0592 8 C4 1.7086 2.1203 0.0753 C.3 1 <0> -0.0230 9 C5 1.9186 3.6090 0.1793 C.2 1 <0> 0.1892 10 N4 2.1479 4.2875 1.2758 N.2 1 <0> -0.4472 11 C6 2.2706 5.5766 0.8863 C.2 1 <0> 0.2159 12 N5 2.1025 5.6057 -0.4103 N.2 1 <0> -0.3608 13 O1 1.9000 4.4858 -0.8295 O.3 1 <0> 0.1009 14 C7 2.5393 6.7411 1.7662 C.ar 1 <0> -0.0239 15 C8 2.6912 6.5592 3.1393 C.ar 1 <0> -0.0601 16 C9 2.9467 7.6443 3.9526 C.ar 1 <0> -0.1122 17 C10 3.0404 8.9137 3.4078 C.ar 1 <0> -0.0151 18 C11 2.8851 9.1001 2.0447 C.ar 1 <0> -0.1113 19 C12 2.6350 8.0205 1.2226 C.ar 1 <0> -0.0686 20 Cl1 3.3543 10.2759 4.4371 Cl 1 <0> -0.0574 21 C13 -1.3313 -3.3824 -0.0326 C.ar 1 <0> 0.0283 22 C14 -0.6897 -4.6141 0.1470 C.ar 1 <0> -0.1285 23 C15 -1.4429 -5.7690 0.1291 C.ar 1 <0> 0.1094 24 N6 -2.7477 -5.7242 -0.0634 N.ar 1 <0> -0.4753 25 C16 -3.3911 -4.5858 -0.2413 C.ar 1 <0> 0.1091 26 C17 -2.7172 -3.3828 -0.2335 C.ar 1 <0> -0.1697 27 H1 -2.9858 -0.4116 -0.5964 H 1 <0> 0.0951 28 H2 -2.9723 -1.2553 0.9708 H 1 <0> 0.1031 29 H3 -2.5382 0.4687 0.8844 H 1 <0> 0.1004 30 H4 2.2696 1.6183 0.8635 H 1 <0> 0.1484 31 H5 2.0565 1.7714 -0.8970 H 1 <0> 0.1423 32 H6 2.6131 5.5701 3.5658 H 1 <0> 0.1468 33 H7 3.0689 7.5038 5.0164 H 1 <0> 0.1444 34 H8 2.9594 10.0921 1.6244 H 1 <0> 0.1440 35 H9 2.5132 8.1670 0.1595 H 1 <0> 0.1416 36 H10 0.3784 -4.6585 0.3008 H 1 <0> 0.1506 37 H11 -0.9578 -6.7235 0.2703 H 1 <0> 0.1673 38 H12 -4.4599 -4.5965 -0.3955 H 1 <0> 0.1644 39 H13 -3.2502 -2.4549 -0.3797 H 1 <0> 0.1398 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 21 1 9 4 5 1 10 5 6 2 11 6 7 1 12 7 8 1 13 8 9 1 14 8 30 1 15 8 31 1 16 9 13 1 17 9 10 2 18 10 11 1 19 11 12 2 20 11 14 1 21 12 13 1 22 14 19 ar 23 14 15 ar 24 15 16 ar 25 15 32 1 26 16 17 ar 27 16 33 1 28 17 18 ar 29 17 20 1 30 18 19 ar 31 18 34 1 32 19 35 1 33 21 26 ar 34 21 22 ar 35 22 23 ar 36 22 36 1 37 23 24 ar 38 23 37 1 39 24 25 ar 40 25 26 ar 41 25 38 1 42 26 39 1 @MOLECULE ZINC06919911 42 44 0 0 0 SMALL USER_CHARGES N-butyl-2-(4-pyridyl)quinoline-4-carboxamide @ATOM 1 C1 6.0550 2.4583 -0.1059 C.3 1 <0> -0.1537 2 C2 4.9059 1.4485 -0.0778 C.3 1 <0> -0.1219 3 C3 3.5708 2.1954 -0.0610 C.3 1 <0> -0.1337 4 C4 2.4217 1.1856 -0.0329 C.3 1 <0> 0.1161 5 N1 1.1433 1.9008 -0.0169 N.am 1 <0> -0.7207 6 C5 -0.0144 1.2112 0.0087 C.2 1 <0> 0.5629 7 O1 0.0022 -0.0040 0.0185 O.2 1 <0> -0.5187 8 C6 -1.3052 1.9333 0.0187 C.ar 1 <0> -0.0681 9 C7 -1.3511 3.3146 0.1300 C.ar 1 <0> -0.1235 10 C8 -2.5937 3.9661 0.1362 C.ar 1 <0> 0.1848 11 N2 -3.7251 3.2977 0.0381 N.ar 1 <0> -0.4398 12 C9 -3.7483 1.9685 -0.0715 C.ar 1 <0> 0.1320 13 C10 -2.5355 1.2347 -0.0911 C.ar 1 <0> -0.0617 14 C11 -2.5707 -0.1602 -0.2126 C.ar 1 <0> -0.1052 15 C12 -3.7703 -0.7984 -0.3160 C.ar 1 <0> -0.1087 16 C13 -4.9649 -0.0812 -0.3020 C.ar 1 <0> -0.0934 17 C14 -4.9684 1.2736 -0.1756 C.ar 1 <0> -0.0949 18 C15 -2.6349 5.4442 0.2555 C.ar 1 <0> -0.0070 19 C16 -1.4571 6.1886 0.3670 C.ar 1 <0> -0.1567 20 C17 -1.5407 7.5624 0.4713 C.ar 1 <0> 0.1010 21 N3 -2.7108 8.1710 0.4767 N.ar 1 <0> -0.4778 22 C18 -3.8455 7.5057 0.3787 C.ar 1 <0> 0.0997 23 C19 -3.8527 6.1301 0.2654 C.ar 1 <0> -0.1315 24 H1 5.9734 3.0768 -0.9998 H 1 <0> 0.0550 25 H2 6.0040 3.0915 0.7799 H 1 <0> 0.0551 26 H3 7.0062 1.9262 -0.1178 H 1 <0> 0.0575 27 H4 4.9875 0.8300 0.8161 H 1 <0> 0.0663 28 H5 4.9569 0.8153 -0.9636 H 1 <0> 0.0663 29 H6 3.4892 2.8139 -0.9549 H 1 <0> 0.0710 30 H7 3.5198 2.8286 0.8247 H 1 <0> 0.0710 31 H8 2.5033 0.5671 0.8609 H 1 <0> 0.0736 32 H9 2.4727 0.5524 -0.9187 H 1 <0> 0.0735 33 H10 1.1300 2.8707 -0.0247 H 1 <0> 0.4011 34 H11 -0.4374 3.8846 0.2117 H 1 <0> 0.1435 35 H12 -1.6515 -0.7272 -0.2248 H 1 <0> 0.1699 36 H13 -3.7955 -1.8741 -0.4097 H 1 <0> 0.1327 37 H14 -5.9032 -0.6096 -0.3847 H 1 <0> 0.1347 38 H15 -5.9029 1.8148 -0.1671 H 1 <0> 0.1404 39 H16 -0.4958 5.6964 0.3679 H 1 <0> 0.1376 40 H17 -0.6360 8.1464 0.5541 H 1 <0> 0.1615 41 H18 -4.7814 8.0445 0.3877 H 1 <0> 0.1617 42 H19 -4.7855 5.5918 0.1853 H 1 <0> 0.1480 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 am 15 5 33 1 16 6 7 2 17 6 8 1 18 8 13 ar 19 8 9 ar 20 9 10 ar 21 9 34 1 22 10 11 ar 23 10 18 1 24 11 12 ar 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 14 15 ar 29 14 35 1 30 15 16 ar 31 15 36 1 32 16 17 ar 33 16 37 1 34 17 38 1 35 18 23 ar 36 18 19 ar 37 19 20 ar 38 19 39 1 39 20 21 ar 40 20 40 1 41 21 22 ar 42 22 23 ar 43 22 41 1 44 23 42 1 @MOLECULE ZINC00752132 49 53 0 0 0 SMALL USER_CHARGES dimethyl-(3-pyridyl)BLAHone @ATOM 1 C1 -3.7376 2.1099 -0.2906 C.3 1 <0> -0.1489 2 C2 -3.7478 1.6866 1.1787 C.3 1 <0> -0.0566 3 C3 -2.4933 0.8752 1.5091 C.3 1 <0> -0.1048 4 C4 -2.4316 -0.3397 0.6194 C.2 1 <0> 0.0954 5 C5 -3.5883 -1.0154 0.3625 C.2 1 <0> -0.2791 6 C6 -3.5599 -2.3056 -0.4196 C.3 1 <0> 0.2607 7 H1 -4.3383 -2.9734 -0.0432 H 1 <0> 0.1074 8 N1 -2.2557 -2.9555 -0.2749 N.pl3 1 <0> -0.7110 9 C7 -1.1078 -2.1857 -0.2057 C.ar 1 <0> 0.2626 10 C8 -1.1992 -0.8207 0.1262 C.ar 1 <0> -0.1841 11 C9 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0303 12 C10 -0.0169 1.3918 0.0097 C.ar 1 <0> -0.1361 13 C11 1.1511 2.0982 0.0023 C.ar 1 <0> -0.0906 14 C12 2.3789 1.4459 -0.0407 C.ar 1 <0> -0.1365 15 C13 2.4383 0.0866 -0.1090 C.ar 1 <0> -0.0814 16 C14 1.2520 -0.6623 -0.1529 C.ar 1 <0> -0.1006 17 C15 1.2868 -2.0541 -0.3610 C.ar 1 <0> -0.0275 18 C16 0.1384 -2.7732 -0.4369 C.ar 1 <0> -0.1802 19 C17 -3.8196 -2.0204 -1.8764 C.ar 1 <0> -0.1549 20 C18 -5.0783 -2.2299 -2.4194 C.ar 1 <0> -0.0573 21 C19 -5.2722 -1.9495 -3.7631 C.ar 1 <0> -0.1734 22 C20 -4.2093 -1.4839 -4.5142 C.ar 1 <0> 0.0969 23 N2 -3.0244 -1.3012 -3.9653 N.ar 1 <0> -0.4843 24 C21 -2.8050 -1.5522 -2.6893 C.ar 1 <0> 0.1159 25 C22 -4.8257 -0.5238 0.8021 C.2 1 <0> 0.4008 26 O1 -5.8216 -1.2102 0.6405 O.2 1 <0> -0.4836 27 C23 -4.9759 0.8181 1.4612 C.3 1 <0> -0.1456 28 C24 -3.7923 2.9353 2.0653 C.3 1 <0> -0.1438 29 H2 -4.6400 2.6803 -0.5106 H 1 <0> 0.0607 30 H3 -2.8608 2.7278 -0.4846 H 1 <0> 0.0613 31 H4 -3.7046 1.2233 -0.9238 H 1 <0> 0.0585 32 H5 -2.5739 0.5312 2.5513 H 1 <0> 0.0890 33 H6 -1.6098 1.4863 1.4277 H 1 <0> 0.1016 34 H7 -2.1960 -3.9282 -0.2268 H 1 <0> 0.4122 35 H8 -0.9516 1.9314 -0.0301 H 1 <0> 0.1319 36 H9 1.1194 3.1772 0.0357 H 1 <0> 0.1252 37 H10 3.2914 2.0219 -0.0173 H 1 <0> 0.1247 38 H11 3.3966 -0.4114 -0.1451 H 1 <0> 0.1283 39 H12 2.2378 -2.5483 -0.4910 H 1 <0> 0.1347 40 H13 0.1862 -3.8241 -0.6824 H 1 <0> 0.1316 41 H14 -5.8892 -2.5990 -1.8090 H 1 <0> 0.1378 42 H15 -6.2405 -2.0968 -4.2182 H 1 <0> 0.1360 43 H16 -4.3511 -1.2670 -5.5626 H 1 <0> 0.1554 44 H17 -1.8208 -1.3903 -2.2751 H 1 <0> 0.1494 45 H18 -5.7923 1.2670 1.0979 H 1 <0> 0.0872 46 H19 -5.0880 0.6858 2.5397 H 1 <0> 0.1011 47 H20 -3.7935 2.6368 3.1136 H 1 <0> 0.0597 48 H21 -2.9180 3.5546 1.8649 H 1 <0> 0.0623 49 H22 -4.6972 3.5030 1.8482 H 1 <0> 0.0620 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 27 1 6 2 3 1 7 2 28 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 10 1 12 4 5 2 13 5 6 1 14 5 25 1 15 6 7 1 16 6 8 1 17 6 19 1 18 8 9 1 19 8 34 1 20 9 18 ar 21 9 10 ar 22 10 11 ar 23 11 16 ar 24 11 12 ar 25 12 13 ar 26 12 35 1 27 13 14 ar 28 13 36 1 29 14 15 ar 30 14 37 1 31 15 16 ar 32 15 38 1 33 16 17 ar 34 17 18 ar 35 17 39 1 36 18 40 1 37 19 24 ar 38 19 20 ar 39 20 21 ar 40 20 41 1 41 21 22 ar 42 21 42 1 43 22 23 ar 44 22 43 1 45 23 24 ar 46 24 44 1 47 25 26 2 48 25 27 1 49 27 45 1 50 27 46 1 51 28 47 1 52 28 48 1 53 28 49 1 @MOLECULE ZINC00752133 49 53 0 0 0 SMALL USER_CHARGES dimethyl-(3-pyridyl)BLAHone @ATOM 1 C1 -1.3170 4.3645 4.2980 C.3 1 <0> -0.1489 2 C2 -2.7642 4.8543 4.2442 C.3 1 <0> -0.0561 3 C3 -2.8928 6.0335 3.2795 C.3 1 <0> -0.1046 4 C4 -2.4637 5.6243 1.8970 C.2 1 <0> 0.0972 5 C5 -2.7815 4.3697 1.4586 C.2 1 <0> -0.2786 6 C6 -2.4723 3.9391 0.0466 C.3 1 <0> 0.2618 7 H1 -3.2837 3.3034 -0.3197 H 1 <0> 0.1047 8 N1 -2.3388 5.0987 -0.8345 N.pl3 1 <0> -0.7117 9 C7 -1.8148 6.2822 -0.3450 C.ar 1 <0> 0.2640 10 C8 -1.7845 6.5156 1.0382 C.ar 1 <0> -0.1831 11 C9 -1.0203 7.6679 1.5144 C.ar 1 <0> 0.0291 12 C10 -0.5947 7.8220 2.8339 C.ar 1 <0> -0.1355 13 C11 -0.0180 8.9931 3.2386 C.ar 1 <0> -0.0915 14 C12 0.2045 10.0296 2.3376 C.ar 1 <0> -0.1366 15 C13 -0.1035 9.8757 1.0195 C.ar 1 <0> -0.0819 16 C14 -0.6576 8.6670 0.5719 C.ar 1 <0> -0.1008 17 C15 -0.8176 8.4190 -0.8045 C.ar 1 <0> -0.0282 18 C16 -1.3540 7.2515 -1.2397 C.ar 1 <0> -0.1797 19 C17 -1.1878 3.1478 0.0300 C.ar 1 <0> -0.1554 20 C18 -1.2174 1.7614 0.0173 C.ar 1 <0> -0.0554 21 C19 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1738 22 C20 1.1697 1.7918 0.0005 C.ar 1 <0> 0.0967 23 N2 1.1598 3.1103 0.0082 N.ar 1 <0> -0.4850 24 C21 0.0329 3.7953 0.0227 C.ar 1 <0> 0.1165 25 C22 -3.4030 3.4403 2.3068 C.2 1 <0> 0.4000 26 O1 -3.7388 2.3603 1.8493 O.2 1 <0> -0.4827 27 C23 -3.6782 3.7262 3.7556 C.3 1 <0> -0.1458 28 C24 -3.2040 5.2931 5.6449 C.3 1 <0> -0.1438 29 H2 -0.6719 5.1740 4.6393 H 1 <0> 0.0614 30 H3 -1.2431 3.5249 4.9892 H 1 <0> 0.0607 31 H4 -1.0043 4.0452 3.3038 H 1 <0> 0.0582 32 H5 -2.3496 6.8886 3.6444 H 1 <0> 0.1014 33 H6 -3.9587 6.3144 3.2330 H 1 <0> 0.0889 34 H7 -2.6187 5.0398 -1.7678 H 1 <0> 0.4121 35 H8 -0.7138 7.0295 3.5553 H 1 <0> 0.1319 36 H9 0.2819 9.1088 4.2692 H 1 <0> 0.1249 37 H10 0.6369 10.9561 2.6819 H 1 <0> 0.1247 38 H11 0.0764 10.6817 0.3230 H 1 <0> 0.1286 39 H12 -0.5068 9.1658 -1.5195 H 1 <0> 0.1348 40 H13 -1.4266 7.0623 -2.3008 H 1 <0> 0.1316 41 H14 -2.1568 1.2285 0.0188 H 1 <0> 0.1388 42 H15 0.0021 -0.0041 0.0020 H 1 <0> 0.1358 43 H16 2.1126 1.2652 -0.0114 H 1 <0> 0.1552 44 H17 0.0645 4.8748 0.0286 H 1 <0> 0.1476 45 H18 -3.5033 2.8999 4.2911 H 1 <0> 0.0869 46 H19 -4.7212 4.0211 3.8809 H 1 <0> 0.1011 47 H20 -4.2416 5.6256 5.6124 H 1 <0> 0.0598 48 H21 -3.1129 4.4535 6.3340 H 1 <0> 0.0623 49 H22 -2.5705 6.1124 5.9847 H 1 <0> 0.0622 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 27 1 6 2 3 1 7 2 28 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 10 1 12 4 5 2 13 5 6 1 14 5 25 1 15 6 7 1 16 6 8 1 17 6 19 1 18 8 9 1 19 8 34 1 20 9 18 ar 21 9 10 ar 22 10 11 ar 23 11 16 ar 24 11 12 ar 25 12 13 ar 26 12 35 1 27 13 14 ar 28 13 36 1 29 14 15 ar 30 14 37 1 31 15 16 ar 32 15 38 1 33 16 17 ar 34 17 18 ar 35 17 39 1 36 18 40 1 37 19 24 ar 38 19 20 ar 39 20 21 ar 40 20 41 1 41 21 22 ar 42 21 42 1 43 22 23 ar 44 22 43 1 45 23 24 ar 46 24 44 1 47 25 26 2 48 25 27 1 49 27 45 1 50 27 46 1 51 28 47 1 52 28 48 1 53 28 49 1 @MOLECULE ZINC00758836 46 48 0 0 0 SMALL USER_CHARGES 3-[1-[(2,5-dimethylphenyl)methyl]-2-piperidyl]pyridine @ATOM 1 C1 -0.6230 -6.1014 -2.5297 C.3 1 <0> -0.1254 2 C2 -0.8279 -4.7786 -1.8374 C.ar 1 <0> -0.0779 3 C3 -2.0905 -4.2185 -1.7767 C.ar 1 <0> -0.0830 4 C4 -2.2772 -3.0018 -1.1481 C.ar 1 <0> -0.1101 5 C5 -1.2019 -2.3461 -0.5779 C.ar 1 <0> -0.0656 6 C6 0.0602 -2.9062 -0.6382 C.ar 1 <0> -0.1558 7 C7 0.2473 -4.1226 -1.2683 C.ar 1 <0> -0.0937 8 C8 1.2324 -2.1914 -0.0168 C.3 1 <0> 0.0442 9 C9 0.2101 -2.2687 2.1762 C.3 1 <0> -0.0120 10 C10 0.3435 -2.8634 3.5800 C.3 1 <0> -0.1476 11 C11 1.6146 -2.3218 4.2398 C.3 1 <0> -0.1369 12 C12 2.8219 -2.6669 3.3635 C.3 1 <0> -0.1369 13 C13 2.6167 -2.0779 1.9660 C.3 1 <0> 0.0918 14 H1 2.5313 -0.9936 2.0378 H 1 <0> 0.1453 15 C14 3.7937 -2.4320 1.0940 C.ar 1 <0> -0.1981 16 C15 4.7315 -1.4684 0.7552 C.ar 1 <0> -0.0423 17 C16 5.7978 -1.8395 -0.0492 C.ar 1 <0> -0.1569 18 C17 5.8901 -3.1485 -0.4837 C.ar 1 <0> 0.1282 19 N1 4.9794 -4.0385 -0.1415 N.ar 1 <0> -0.4671 20 C18 3.9551 -3.7224 0.6267 C.ar 1 <0> 0.1065 21 C19 -1.4059 -1.0207 0.1097 C.3 1 <0> -0.1429 22 H2 -0.7438 -6.9108 -1.8097 H 1 <0> 0.0787 23 H3 -1.3578 -6.2119 -3.3272 H 1 <0> 0.0756 24 H4 0.3808 -6.1384 -2.9528 H 1 <0> 0.0725 25 H5 -2.9306 -4.7311 -2.2214 H 1 <0> 0.1355 26 H6 -3.2635 -2.5644 -1.1003 H 1 <0> 0.1358 27 H7 1.2334 -4.5603 -1.3154 H 1 <0> 0.1294 28 H8 2.1387 -2.4265 -0.5749 H 1 <0> 0.1310 29 H9 1.0578 -1.1159 -0.0436 H 1 <0> 0.1380 30 H10 0.1360 -1.1835 2.2471 H 1 <0> 0.1350 31 H11 -0.6865 -2.6636 1.6984 H 1 <0> 0.1350 32 H12 -0.5242 -2.5838 4.1776 H 1 <0> 0.1140 33 H13 0.4030 -3.9496 3.5109 H 1 <0> 0.0877 34 H14 1.5380 -1.2395 4.3444 H 1 <0> 0.0834 35 H15 1.7360 -2.7752 5.2236 H 1 <0> 0.0975 36 H16 3.7250 -2.2470 3.8063 H 1 <0> 0.1131 37 H17 2.9212 -3.7500 3.2909 H 1 <0> 0.0890 38 H18 4.6333 -0.4528 1.1092 H 1 <0> 0.1470 39 H19 6.5471 -1.1152 -0.3325 H 1 <0> 0.1520 40 H20 6.7180 -3.4457 -1.1103 H 1 <0> 0.1711 41 H21 3.2316 -4.4798 0.8901 H 1 <0> 0.1481 42 H22 -1.3911 -0.2211 -0.6309 H 1 <0> 0.0862 43 H23 -2.3671 -1.0222 0.6236 H 1 <0> 0.0841 44 H24 -0.6071 -0.8602 0.8337 H 1 <0> 0.0643 45 N2 1.3911 -2.6574 1.3762 N.4 1 <0> -0.3891 46 H25 1.4725 -3.6809 1.3782 H 1 <0> 0.4214 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 25 1 9 4 5 ar 10 4 26 1 11 5 6 ar 12 5 21 1 13 6 7 ar 14 6 8 1 15 7 27 1 16 8 28 1 17 8 29 1 18 8 45 1 19 9 10 1 20 9 30 1 21 9 31 1 22 9 45 1 23 10 11 1 24 10 32 1 25 10 33 1 26 11 12 1 27 11 34 1 28 11 35 1 29 12 13 1 30 12 36 1 31 12 37 1 32 13 14 1 33 13 15 1 34 13 45 1 35 15 20 ar 36 15 16 ar 37 16 17 ar 38 16 38 1 39 17 18 ar 40 17 39 1 41 18 19 ar 42 18 40 1 43 19 20 ar 44 20 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 45 46 1 @MOLECULE ZINC00758838 46 48 0 0 0 SMALL USER_CHARGES 3-[1-[(2,5-dimethylphenyl)methyl]-2-piperidyl]pyridine @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1247 2 C2 -0.7181 1.5718 1.2479 C.ar 1 <0> -0.0784 3 C3 0.0008 1.8057 2.4054 C.ar 1 <0> -0.0841 4 C4 -0.6461 2.2513 3.5426 C.ar 1 <0> -0.1064 5 C5 -2.0121 2.4638 3.5224 C.ar 1 <0> -0.0711 6 C6 -2.7306 2.2313 2.3648 C.ar 1 <0> -0.1546 7 C7 -2.0829 1.7892 1.2262 C.ar 1 <0> -0.0918 8 C8 -4.2195 2.4634 2.3427 C.3 1 <0> 0.0421 9 C9 -4.0423 4.3699 0.8614 C.3 1 <0> -0.0042 10 C10 -4.2043 5.8895 0.7807 C.3 1 <0> -0.1476 11 C11 -5.6751 6.2536 1.0021 C.3 1 <0> -0.1368 12 C12 -6.1288 5.7088 2.3592 C.3 1 <0> -0.1373 13 C13 -5.9110 4.1944 2.3942 C.3 1 <0> 0.0909 14 H1 -6.5033 3.7241 1.6093 H 1 <0> 0.1475 15 C14 -6.3379 3.6566 3.7357 C.ar 1 <0> -0.1985 16 C15 -7.5752 3.0489 3.8870 C.ar 1 <0> -0.0417 17 C16 -7.9257 2.5689 5.1394 C.ar 1 <0> -0.1557 18 C17 -7.0367 2.7110 6.1883 C.ar 1 <0> 0.1272 19 N1 -5.8682 3.2945 6.0076 N.ar 1 <0> -0.4643 20 C18 -5.4991 3.7577 4.8291 C.ar 1 <0> 0.0913 21 C19 -2.7176 2.9492 4.7625 C.3 1 <0> -0.1452 22 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0798 23 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0751 24 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.0714 25 H5 1.0679 1.6397 2.4212 H 1 <0> 0.1357 26 H6 -0.0846 2.4333 4.4470 H 1 <0> 0.1362 27 H7 -2.6438 1.6108 0.3207 H 1 <0> 0.1316 28 H8 -4.6606 1.9132 1.5116 H 1 <0> 0.1380 29 H9 -4.6552 2.1168 3.2798 H 1 <0> 0.1331 30 H10 -2.9939 4.1083 0.7184 H 1 <0> 0.1311 31 H11 -4.6435 3.8989 0.0837 H 1 <0> 0.1323 32 H12 -3.5928 6.3621 1.5493 H 1 <0> 0.0869 33 H13 -3.8867 6.2376 -0.2022 H 1 <0> 0.1147 34 H14 -5.7880 7.3376 0.9885 H 1 <0> 0.0977 35 H15 -6.2822 5.8142 0.2107 H 1 <0> 0.0843 36 H16 -5.5475 6.1785 3.1527 H 1 <0> 0.0883 37 H17 -7.1866 5.9283 2.5043 H 1 <0> 0.1139 38 H18 -8.2495 2.9515 3.0490 H 1 <0> 0.1477 39 H19 -8.8812 2.0897 5.2936 H 1 <0> 0.1524 40 H20 -7.3024 2.3401 7.1672 H 1 <0> 0.1718 41 H21 -4.5319 4.2252 4.7184 H 1 <0> 0.1521 42 H22 -2.7320 4.0391 4.7691 H 1 <0> 0.0742 43 H23 -3.7403 2.5722 4.7698 H 1 <0> 0.0751 44 H24 -2.1906 2.5875 5.6454 H 1 <0> 0.0918 45 N2 -4.4729 3.9119 2.1994 N.4 1 <0> -0.3910 46 H25 -3.9347 4.4167 2.9133 H 1 <0> 0.4195 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 25 1 9 4 5 ar 10 4 26 1 11 5 6 ar 12 5 21 1 13 6 7 ar 14 6 8 1 15 7 27 1 16 8 28 1 17 8 29 1 18 8 45 1 19 9 10 1 20 9 30 1 21 9 31 1 22 9 45 1 23 10 11 1 24 10 32 1 25 10 33 1 26 11 12 1 27 11 34 1 28 11 35 1 29 12 13 1 30 12 36 1 31 12 37 1 32 13 14 1 33 13 15 1 34 13 45 1 35 15 20 ar 36 15 16 ar 37 16 17 ar 38 16 38 1 39 17 18 ar 40 17 39 1 41 18 19 ar 42 18 40 1 43 19 20 ar 44 20 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 45 46 1 @MOLECULE ZINC00081844 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1171 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1164 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1087 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0831 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1138 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1166 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0370 8 H1 4.5320 0.0100 -0.0426 H 1 <0> 0.0965 9 C8 3.8169 -1.6009 1.1997 C.3 1 <0> -0.0735 10 C9 5.1163 -2.3696 1.1612 C.2 1 <0> 0.1733 11 C10 5.6691 -2.7278 -0.0123 C.2 1 <0> -0.2650 12 C11 6.9633 -3.5037 -0.0473 C.3 1 <0> 0.0988 13 H2 6.8971 -4.2820 -0.8075 H 1 <0> 0.1023 14 C12 7.2281 -4.1356 1.2902 C.2 1 <0> -0.2645 15 C13 6.5862 -3.6935 2.3992 C.2 1 <0> 0.4295 16 O1 5.7026 -2.6833 2.3325 O.3 1 <0> -0.2395 17 N1 6.8430 -4.2873 3.6100 N.pl3 1 <0> -0.8267 18 C14 8.1651 -5.2135 1.3938 C.1 1 <0> 0.2701 19 N2 8.9085 -6.0685 1.4759 N.1 1 <0> -0.4360 20 C15 8.0961 -2.5695 -0.3870 C.ar 1 <0> -0.1251 21 C16 8.8629 -2.7799 -1.5232 C.ar 1 <0> -0.0570 22 C17 9.8946 -1.8950 -1.7959 C.ar 1 <0> -0.1700 23 C18 10.1231 -0.8400 -0.9326 C.ar 1 <0> 0.0945 24 N3 9.3737 -0.6711 0.1391 N.ar 1 <0> -0.4834 25 C19 8.3801 -1.4893 0.4266 C.ar 1 <0> 0.1101 26 C20 5.0651 -2.3890 -1.2385 C.2 1 <0> 0.4045 27 O2 5.5837 -2.7457 -2.2774 O.2 1 <0> -0.4472 28 C21 3.7909 -1.5899 -1.2877 C.3 1 <0> -0.1607 29 H3 -0.9591 1.9053 0.0259 H 1 <0> 0.1228 30 H4 1.1563 3.1654 0.0076 H 1 <0> 0.1241 31 H5 3.3051 1.9634 -0.0196 H 1 <0> 0.1245 32 H6 1.2231 -1.7588 -0.0176 H 1 <0> 0.1231 33 H7 -0.9258 -0.5567 0.0082 H 1 <0> 0.1238 34 H8 3.7873 -0.9831 2.0972 H 1 <0> 0.1076 35 H9 2.9815 -2.3009 1.2141 H 1 <0> 0.1116 36 H10 7.4794 -5.0172 3.6669 H 1 <0> 0.4274 37 H11 6.3881 -3.9771 4.4085 H 1 <0> 0.4132 38 H12 8.6613 -3.6134 -2.1797 H 1 <0> 0.1347 39 H13 10.5123 -2.0285 -2.6718 H 1 <0> 0.1359 40 H14 10.9249 -0.1462 -1.1380 H 1 <0> 0.1556 41 H15 7.7845 -1.3158 1.3106 H 1 <0> 0.1435 42 H16 2.9381 -2.2684 -1.3105 H 1 <0> 0.1080 43 H17 3.7842 -0.9623 -2.1788 H 1 <0> 0.1060 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 4 ar 7 3 31 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 32 1 12 6 33 1 13 7 8 1 14 7 28 1 15 7 9 1 16 9 10 1 17 9 34 1 18 9 35 1 19 10 16 1 20 10 11 2 21 11 12 1 22 11 26 1 23 12 13 1 24 12 14 1 25 12 20 1 26 14 15 2 27 14 18 1 28 15 16 1 29 15 17 1 30 17 36 1 31 17 37 1 32 18 19 3 33 20 25 ar 34 20 21 ar 35 21 22 ar 36 21 38 1 37 22 23 ar 38 22 39 1 39 23 24 ar 40 23 40 1 41 24 25 ar 42 25 41 1 43 26 27 2 44 26 28 1 45 28 42 1 46 28 43 1 @MOLECULE ZINC00081852 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1168 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1169 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1092 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0838 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1129 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1162 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0360 8 H1 4.5320 0.0101 -0.0426 H 1 <0> 0.0957 9 C8 3.7908 -1.5883 -1.2857 C.3 1 <0> -0.0739 10 C9 5.0901 -2.3584 -1.2819 C.2 1 <0> 0.1737 11 C10 5.6680 -2.7270 -0.1238 C.2 1 <0> -0.2648 12 C11 6.9631 -3.5022 -0.1237 C.3 1 <0> 0.0991 13 H2 7.6162 -3.1139 0.6578 H 1 <0> 0.1020 14 C12 7.6479 -3.3716 -1.4550 C.2 1 <0> -0.2654 15 C13 6.9568 -2.9617 -2.5467 C.2 1 <0> 0.4304 16 O1 5.6489 -2.6647 -2.4685 O.3 1 <0> -0.2401 17 N1 7.6041 -2.8479 -3.7519 N.pl3 1 <0> -0.8266 18 C14 9.0408 -3.6829 -1.5712 C.1 1 <0> 0.2703 19 N2 10.1458 -3.9298 -1.6634 N.1 1 <0> -0.4362 20 C15 6.6740 -4.9567 0.1446 C.ar 1 <0> -0.1246 21 C16 7.2190 -5.5881 1.2525 C.ar 1 <0> -0.0567 22 C17 6.9259 -6.9272 1.4594 C.ar 1 <0> -0.1699 23 C18 6.1060 -7.5838 0.5609 C.ar 1 <0> 0.0944 24 N3 5.6056 -6.9514 -0.4823 N.ar 1 <0> -0.4834 25 C19 5.8581 -5.6766 -0.7071 C.ar 1 <0> 0.1096 26 C20 5.0899 -2.4005 1.1181 C.2 1 <0> 0.4045 27 O2 5.6308 -2.7664 2.1424 O.2 1 <0> -0.4468 28 C21 3.8170 -1.6022 1.2018 C.3 1 <0> -0.1608 29 H3 -0.9591 1.9053 0.0259 H 1 <0> 0.1229 30 H4 1.1563 3.1654 0.0076 H 1 <0> 0.1240 31 H5 3.3051 1.9634 -0.0196 H 1 <0> 0.1240 32 H6 1.2231 -1.7588 -0.0176 H 1 <0> 0.1237 33 H7 -0.9258 -0.5567 0.0082 H 1 <0> 0.1242 34 H8 2.9547 -2.2876 -1.2900 H 1 <0> 0.1121 35 H9 3.7433 -0.9614 -2.1761 H 1 <0> 0.1063 36 H10 8.5484 -3.0601 -3.8173 H 1 <0> 0.4275 37 H11 7.1172 -2.5553 -4.5382 H 1 <0> 0.4132 38 H12 7.8570 -5.0496 1.9376 H 1 <0> 0.1347 39 H13 7.3333 -7.4508 2.3116 H 1 <0> 0.1359 40 H14 5.8728 -8.6270 0.7150 H 1 <0> 0.1556 41 H15 5.4258 -5.1909 -1.5695 H 1 <0> 0.1433 42 H16 3.8286 -0.9835 2.0991 H 1 <0> 0.1065 43 H17 2.9652 -2.2814 1.2354 H 1 <0> 0.1078 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 4 ar 7 3 31 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 32 1 12 6 33 1 13 7 8 1 14 7 28 1 15 7 9 1 16 9 10 1 17 9 34 1 18 9 35 1 19 10 16 1 20 10 11 2 21 11 12 1 22 11 26 1 23 12 13 1 24 12 14 1 25 12 20 1 26 14 15 2 27 14 18 1 28 15 16 1 29 15 17 1 30 17 36 1 31 17 37 1 32 18 19 3 33 20 25 ar 34 20 21 ar 35 21 22 ar 36 21 38 1 37 22 23 ar 38 22 39 1 39 23 24 ar 40 23 40 1 41 24 25 ar 42 25 41 1 43 26 27 2 44 26 28 1 45 28 42 1 46 28 43 1 @MOLECULE ZINC00081859 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1168 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1169 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1092 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0838 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1129 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1162 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0360 8 H1 4.5320 0.0101 -0.0426 H 1 <0> 0.0957 9 C8 3.8169 -1.6008 1.1997 C.3 1 <0> -0.0740 10 C9 5.1157 -2.3706 1.1610 C.2 1 <0> 0.1736 11 C10 5.6692 -2.7276 -0.0125 C.2 1 <0> -0.2647 12 C11 6.9639 -3.5026 -0.0475 C.3 1 <0> 0.0990 13 H2 7.6005 -3.1064 -0.8387 H 1 <0> 0.1020 14 C12 7.6765 -3.3852 1.2704 C.2 1 <0> -0.2654 15 C13 7.0086 -2.9859 2.3802 C.2 1 <0> 0.4304 16 O1 5.6992 -2.6887 2.3326 O.3 1 <0> -0.2402 17 N1 7.6811 -2.8836 3.5726 N.pl3 1 <0> -0.8267 18 C14 9.0714 -3.6979 1.3544 C.1 1 <0> 0.2703 19 N2 10.1779 -3.9460 1.4210 N.1 1 <0> -0.4361 20 C15 6.6691 -4.9544 -0.3242 C.ar 1 <0> -0.1245 21 C16 7.2000 -5.5777 -1.4435 C.ar 1 <0> -0.0567 22 C17 6.9020 -6.9145 -1.6578 C.ar 1 <0> -0.1699 23 C18 6.0914 -7.5770 -0.7553 C.ar 1 <0> 0.0944 24 N3 5.6037 -6.9520 0.2983 N.ar 1 <0> -0.4835 25 C19 5.8711 -5.6828 0.5372 C.ar 1 <0> 0.1097 26 C20 5.0652 -2.3887 -1.2388 C.2 1 <0> 0.4045 27 O2 5.5840 -2.7450 -2.2777 O.2 1 <0> -0.4468 28 C21 3.7909 -1.5898 -1.2877 C.3 1 <0> -0.1608 29 H3 -0.9591 1.9053 0.0259 H 1 <0> 0.1229 30 H4 1.1563 3.1654 0.0076 H 1 <0> 0.1240 31 H5 3.3051 1.9634 -0.0196 H 1 <0> 0.1240 32 H6 1.2231 -1.7588 -0.0176 H 1 <0> 0.1237 33 H7 -0.9258 -0.5567 0.0082 H 1 <0> 0.1242 34 H8 3.7881 -0.9827 2.0971 H 1 <0> 0.1063 35 H9 2.9809 -2.3001 1.2146 H 1 <0> 0.1121 36 H10 8.6265 -3.0963 3.6161 H 1 <0> 0.4274 37 H11 7.2109 -2.5986 4.3718 H 1 <0> 0.4132 38 H12 7.8303 -5.0345 -2.1319 H 1 <0> 0.1346 39 H13 7.2979 -7.4316 -2.5193 H 1 <0> 0.1359 40 H14 5.8545 -8.6185 -0.9151 H 1 <0> 0.1556 41 H15 5.4577 -5.2060 1.4136 H 1 <0> 0.1433 42 H16 2.9385 -2.2687 -1.3103 H 1 <0> 0.1078 43 H17 3.7837 -0.9621 -2.1789 H 1 <0> 0.1064 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 4 ar 7 3 31 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 32 1 12 6 33 1 13 7 8 1 14 7 28 1 15 7 9 1 16 9 10 1 17 9 34 1 18 9 35 1 19 10 16 1 20 10 11 2 21 11 12 1 22 11 26 1 23 12 13 1 24 12 14 1 25 12 20 1 26 14 15 2 27 14 18 1 28 15 16 1 29 15 17 1 30 17 36 1 31 17 37 1 32 18 19 3 33 20 25 ar 34 20 21 ar 35 21 22 ar 36 21 38 1 37 22 23 ar 38 22 39 1 39 23 24 ar 40 23 40 1 41 24 25 ar 42 25 41 1 43 26 27 2 44 26 28 1 45 28 42 1 46 28 43 1 @MOLECULE ZINC00081867 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1171 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1164 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1087 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0831 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1138 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1166 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0370 8 H1 4.5320 0.0100 -0.0426 H 1 <0> 0.0965 9 C8 3.7908 -1.5885 -1.2857 C.3 1 <0> -0.0734 10 C9 5.0907 -2.3574 -1.2820 C.2 1 <0> 0.1732 11 C10 5.6680 -2.7273 -0.1240 C.2 1 <0> -0.2649 12 C11 6.9625 -3.5033 -0.1239 C.3 1 <0> 0.0988 13 H2 6.9122 -4.2892 0.6297 H 1 <0> 0.1023 14 C12 7.1991 -4.1218 -1.4729 C.2 1 <0> -0.2646 15 C13 6.5342 -3.6687 -2.5638 C.2 1 <0> 0.4295 16 O1 5.6523 -2.6593 -2.4685 O.3 1 <0> -0.2395 17 N1 6.7662 -4.2498 -3.7857 N.pl3 1 <0> -0.8267 18 C14 8.1344 -5.1979 -1.6070 C.1 1 <0> 0.2701 19 N2 8.8764 -6.0515 -1.7134 N.1 1 <0> -0.4360 20 C15 8.1022 -2.5725 0.2013 C.ar 1 <0> -0.1250 21 C16 8.8997 -2.8005 1.3126 C.ar 1 <0> -0.0571 22 C17 9.9367 -1.9180 1.5728 C.ar 1 <0> -0.1699 23 C18 10.1398 -0.8477 0.7220 C.ar 1 <0> 0.0945 24 N3 9.3610 -0.6617 -0.3256 N.ar 1 <0> -0.4833 25 C19 8.3693 -1.4842 -0.6072 C.ar 1 <0> 0.1100 26 C20 5.0898 -2.4008 1.1179 C.2 1 <0> 0.4045 27 O2 5.6300 -2.7677 2.1421 O.2 1 <0> -0.4472 28 C21 3.8170 -1.6023 1.2017 C.3 1 <0> -0.1607 29 H3 -0.9591 1.9053 0.0259 H 1 <0> 0.1228 30 H4 1.1563 3.1654 0.0076 H 1 <0> 0.1241 31 H5 3.3051 1.9634 -0.0196 H 1 <0> 0.1245 32 H6 1.2231 -1.7588 -0.0176 H 1 <0> 0.1231 33 H7 -0.9258 -0.5567 0.0082 H 1 <0> 0.1238 34 H8 2.9552 -2.2884 -1.2895 H 1 <0> 0.1116 35 H9 3.7425 -0.9617 -2.1761 H 1 <0> 0.1076 36 H10 7.4016 -4.9786 -3.8634 H 1 <0> 0.4274 37 H11 6.2947 -3.9316 -4.5714 H 1 <0> 0.4132 38 H12 8.7171 -3.6453 1.9601 H 1 <0> 0.1345 39 H13 10.5775 -2.0647 2.4297 H 1 <0> 0.1359 40 H14 10.9455 -0.1557 0.9178 H 1 <0> 0.1556 41 H15 7.7558 -1.3024 -1.4773 H 1 <0> 0.1435 42 H16 3.8291 -0.9836 2.0990 H 1 <0> 0.1060 43 H17 2.9648 -2.2811 1.2356 H 1 <0> 0.1080 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 4 ar 7 3 31 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 32 1 12 6 33 1 13 7 8 1 14 7 28 1 15 7 9 1 16 9 10 1 17 9 34 1 18 9 35 1 19 10 16 1 20 10 11 2 21 11 12 1 22 11 26 1 23 12 13 1 24 12 14 1 25 12 20 1 26 14 15 2 27 14 18 1 28 15 16 1 29 15 17 1 30 17 36 1 31 17 37 1 32 18 19 3 33 20 25 ar 34 20 21 ar 35 21 22 ar 36 21 38 1 37 22 23 ar 38 22 39 1 39 23 24 ar 40 23 40 1 41 24 25 ar 42 25 41 1 43 26 27 2 44 26 28 1 45 28 42 1 46 28 43 1 @MOLECULE ZINC00879613 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1029 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.1471 3 C3 -1.0930 -0.8186 0.0026 C.2 1 <0> -0.2855 4 C4 -0.5923 -2.2019 -0.0078 C.2 1 <0> 0.1820 5 N1 0.7147 -2.1331 -0.0136 N.2 1 <0> -0.2686 6 O1 1.0947 -0.7716 -0.0130 O.3 1 <0> -0.0657 7 C5 -1.4118 -3.4378 -0.0105 C.ar 1 <0> -0.0411 8 C6 -2.8032 -3.3548 -0.0087 C.ar 1 <0> -0.0716 9 C7 -3.5607 -4.5081 -0.0117 C.ar 1 <0> -0.1130 10 C8 -2.9424 -5.7459 -0.0161 C.ar 1 <0> -0.0792 11 C9 -1.5626 -5.8356 -0.0179 C.ar 1 <0> -0.1117 12 C10 -0.7933 -4.6879 -0.0207 C.ar 1 <0> -0.0045 13 Cl1 0.9389 -4.8015 -0.0296 Cl 1 <0> -0.0293 14 C11 -2.5020 -0.3951 0.0125 C.2 1 <0> 0.5543 15 O2 -3.0896 -0.2140 -1.0360 O.2 1 <0> -0.4505 16 O3 -3.1410 -0.2080 1.1840 O.3 1 <0> -0.2094 17 N2 -4.4904 0.1982 1.0455 N.2 1 <0> -0.2976 18 C12 -5.2128 0.4109 2.0969 C.2 1 <0> 0.1935 19 C13 -4.6185 0.2265 3.4694 C.3 1 <0> -0.1577 20 C14 -6.6206 0.8347 1.9524 C.ar 1 <0> -0.0162 21 C15 -7.4184 1.0758 3.0770 C.ar 1 <0> -0.1391 22 C16 -8.7284 1.4701 2.8956 C.ar 1 <0> 0.1003 23 N3 -9.2293 1.6199 1.6847 N.ar 1 <0> -0.4703 24 C17 -8.5128 1.4033 0.5987 C.ar 1 <0> 0.1010 25 C18 -7.1924 1.0119 0.6871 C.ar 1 <0> -0.1290 26 H1 1.0042 1.8801 0.0026 H 1 <0> 0.1009 27 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.1063 28 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.1042 29 H4 -3.2875 -2.3895 -0.0046 H 1 <0> 0.1277 30 H5 -4.6389 -4.4444 -0.0103 H 1 <0> 0.1396 31 H6 -3.5399 -6.6455 -0.0177 H 1 <0> 0.1430 32 H7 -1.0854 -6.8045 -0.0209 H 1 <0> 0.1456 33 H8 -4.1794 1.1661 3.8045 H 1 <0> 0.0956 34 H9 -5.3998 -0.0782 4.1657 H 1 <0> 0.0898 35 H10 -3.8465 -0.5420 3.4308 H 1 <0> 0.0871 36 H11 -7.0150 0.9549 4.0715 H 1 <0> 0.1464 37 H12 -9.3521 1.6582 3.7570 H 1 <0> 0.1650 38 H13 -8.9643 1.5384 -0.3730 H 1 <0> 0.1644 39 H14 -6.6103 0.8408 -0.2064 H 1 <0> 0.1489 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 2 10 4 7 1 11 5 6 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 8 29 1 16 9 10 ar 17 9 30 1 18 10 11 ar 19 10 31 1 20 11 12 ar 21 11 32 1 22 12 13 1 23 14 15 2 24 14 16 1 25 16 17 1 26 17 18 2 27 18 19 1 28 18 20 1 29 19 33 1 30 19 34 1 31 19 35 1 32 20 25 ar 33 20 21 ar 34 21 22 ar 35 21 36 1 36 22 23 ar 37 22 37 1 38 23 24 ar 39 24 25 ar 40 24 38 1 41 25 39 1